Standard Compound Records

Database Entry: cq_10495

2D-Structure

3D-Structure

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Basic Information

Name:1,3-DIMETHYLUREA
Synonyms:1,3-DIMETHYLUREA;4-04-00-00207 (Beilstein Handbook Reference);96-31-1;AI3-24386;BRN 1740672;CCRIS 2509;DMU;EINECS 202-498-7;HSDB 3423;N,N'-Dimethylharnstoff [German];N,N'-Dimethylurea;N,N-Dimethylurea;NSC 14910;Symmetric dimethylurea;Urea, 1,3-dimethyl-;Urea, N,N'-dimethyl-;sym-Dimethylurea;1,3-dimethylurea
Molecular Weight:88.10842
Formula:C3H8N2O
CAS:96-31-1
Isomeric SMILES:CNC(=O)NC
Canonical SMILES:CNC(=O)NC
InChI:InChI=1/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)
Experimental Water Solubility:
Predicted Water Solubility:1.62E+004 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):-0.49 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):5.70 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:150345
PubChem CID:7293
ChemIDplus:000096311
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|1_3_dimethylurea|

NMR related

MMCD Experimental_NMR: expnmr_00136 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C113610,3,4,51128.3N_AN_A26.7
2N10413,12,144N_AN_AN_AN_A
3C412510,9,1133157.5N_AN_A160.5
4O931266N_AN_AN_AN_A
5N11412,14,254N_AN_AN_AN_A
6C114611,6,7,82128.3N_AN_A26.7
7H3213N_AN_A2.7N_AN_AN_A
8H4213N_AN_A2.7N_AN_AN_A
9H5213N_AN_A2.7N_AN_AN_A
10H1110N_AN_A7.87N_AN_AN_A
11H2111N_AN_A7.87N_AN_AN_A
12H6214N_AN_A2.7N_AN_AN_A
13H7214N_AN_A2.7N_AN_AN_A
14H8214N_AN_A2.7N_AN_AN_A

Mass Spectra related

C12N14 Mass data:88.0636628893
C13N14 Mass data:91.0737274027
C12N15 Mass data:90.0577326757
C13N15 Mass data:93.0677971891

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:
Similar Structure:
Comments: