Standard Compound Records

Database Entry: cq_14627

2D-Structure

3D-Structure

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Basic Information

Name:N-METHYLUREA
Synonyms:N-METHYLUREA;methylurea
Molecular Weight:74.08184
Formula:C2H6N2O
CAS:
Isomeric SMILES:CNC(=O)N
Canonical SMILES:CNC(N)=O
InChI:InChI=1/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5)
Experimental Water Solubility:
Predicted Water Solubility:549.18 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.55 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:|NMU|
MetaCyc ID:
UM-BBD ID:
BMRB ID:|N_methylurea|

NMR related

MMCD Experimental_NMR: expnmr_00751 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C41077,8,922162.5N_AN_AN_A
2O741055N_AN_AN_AN_A
3N8510,1,233N_AN_AN_AN_A
4N9610,11,344N_AN_AN_AN_A
5C11189,4,5,61128.0N_AN_AN_A
6H118N_AN_A6.2N_AN_AN_A
7H218N_AN_A6.2N_AN_AN_A
8H329N_AN_A7.87N_AN_AN_A
9H4311N_AN_A2.74N_AN_AN_A
10H5311N_AN_A2.74N_AN_AN_A
11H6311N_AN_A2.74N_AN_AN_A

Mass Spectra related

C12N14 Mass data:74.0480128251
C13N14 Mass data:76.0547225007
C12N15 Mass data:76.0420826115
C13N15 Mass data:78.0487922871

Miscellanea

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