Standard Compound Records

Database Entry: cq_01755

2D-Structure

3D-Structure

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Basic Information

Name:1-Methylnicotinamide
Synonyms:1-Methylnicotinamide;1-Methyl nicotinamide;1005-24-9;3-(Aminocarbonyl)-1-methylpyridinium;3106-60-3;5-22-02-00145 (Beilstein Handbook Reference);6456-44-6;BRN 3540351;N(1)-Methylnicotinamide;N(sup 1)-Methylnicotinamide;Pyridinium, 3-(aminocarbonyl)-1-methyl- (9CI);Pyridinium, 3-carbamoyl-1-methyl-;Trigonellinamide;1-methylpyridine-5-carboxamide;HMDB00699;HMDB01464;;1-Methylnicotinamide iodide;1-methyl-15-pyridine-3-carboxamide;3-(aminocarbonyl)-1-methyl-Pyridinium;3-(aminocarbonyl)-1-methyl-Pyridinium iodide;3-Carbamoyl-1-methylpyridinium iodide;3-carbamoyl-1-methyl-Pyridinium;3-carbamoyl-1-methyl-Pyridinium iodide;N( 1)-Methylnicotinamide;Nicotinamide methiodide;1-methylpyridine-5-carboxamide iodide
Molecular Weight:137.15916
Formula:C7H9N2O+
CAS:1005-24-9;3106-60-3;6456-44-6
Isomeric SMILES:C[N+]1=CC=CC(=C1)C(=O)N
Canonical SMILES:C[N+]1=CC=CC(=C1)C(=O)N
InChI:InChI=1/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1
Experimental Water Solubility:
Predicted Water Solubility:0.19 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-3.32 [Predicted by ALOGPS]; 2.246 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C02918
PubChem SID:207072
PubChem CID:457
ChemIDplus:003106603
CHEBI:16797
HMDB:|HMDB01464|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|1_methylnicotinamide_iodide|

NMR related

MMCD Experimental_NMR: expnmr_00653 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1191618,7,8,91147.6N_AN_AN_A
2C312913,15,322129.5N_AN_AN_A
3C3131012,17,433147.5N_AN_AN_A
4C3151212,18,544144.5N_AN_AN_A
5C3161317,18,655147.5N_AN_AN_A
6C4171413,16,1466136.5N_AN_AN_A
7C4141117,11,1077168.0N_AN_AN_A
8N11814,1,288N_AN_AN_AN_A
9N181519,15,1699N_AN_AN_AN_A
10O107141010N_AN_AN_AN_A
11H7619N_AN_A0.86N_AN_AN_A
12H8619N_AN_A0.86N_AN_AN_A
13H9619N_AN_A0.86N_AN_AN_A
14H3212N_AN_A8.75N_AN_AN_A
15H4313N_AN_A9.61N_AN_AN_A
16H5415N_AN_A9.21N_AN_AN_A
17H6516N_AN_A9.17N_AN_AN_A
18H1111N_AN_A7.85N_AN_AN_A
19H2111N_AN_A7.85N_AN_AN_A

Mass Spectra related

C12N14 Mass data:137.071487921
C13N14 Mass data:144.094971786
C12N15 Mass data:139.065557708
C13N15 Mass data:146.089041572

Miscellanea

Order_Status:DONE
Organism:bur; dfru; hsa; map; mmu; rno; bta; ko; ptr; rde; xla; bbt; bra; cfa; gga; pmb; pmc; pme; pmf; pmg
Location:Fridge C UW Box 3 F7
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:
Comments: