3-cyanoprop-2-enylurea

C5H7N3O — CID 173463300

IUPAC3-cyanoprop-2-enylurea
SMILESN#CC=CCNC(N)=O
InChIInChI=1S/C5H7N3O/c6-3-1-2-4-8-5(7)9/h1-2H,4H2,(H3,7,8,9)
InChIKeyJHYCYHDUZNQZRM-UHFFFAOYSA-N
MW125.13 g/mol
LogP-0.27
Rot. Bonds2

About 3-cyanoprop-2-enylurea

3-cyanoprop-2-enylurea (PubChem CID 173463300) has the molecular formula C5H7N3O and a molecular weight of 125.13 g/mol. Its IUPAC name is 3-cyanoprop-2-enylurea.

Molecular Properties

Compound Name3-cyanoprop-2-enylurea
PubChem CID173463300
Molecular FormulaC5H7N3O
Molecular Weight125.13 g/mol
Exact Mass125.06
IUPAC Name3-cyanoprop-2-enylurea
SMILESN#CC=CCNC(N)=O
InChIInChI=1S/C5H7N3O/c6-3-1-2-4-8-5(7)9/h1-2H,4H2,(H3,7,8,9)
InChIKeyJHYCYHDUZNQZRM-UHFFFAOYSA-N
XLogP-0.27
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

4-cyanobut-3-enylcarbamic acid
CID 173195058
dimethyl 2-[(Z)-3-cyanoprop-2-enyl]propanedioate
CID 10442683
methyl 4-cyanobut-3-enoate
CID 70503056
[(2Z,4E)-4-tert-butylhexa-2,4-dienyl]urea
CID 171540295
[(E)-cyanomethylideneamino]urea
CID 14898848
(Z)-6-oxohept-2-enenitrile
CID 45085163
(Z)-3-cyano-N-ethylprop-2-enamide
CID 166882197
3-cyanopropylurea
CID 62667023
methyl 5-cyano-2-methylidenepent-4-enoate
CID 54328046
ethyl (E)-5-cyanopent-4-enoate
CID 14041139
5-hydroxypent-2-enenitrile
CID 548826
N-[4-[(carbamoylamino)methyl]phenyl]-2-cyanoacetamide
CID 168523403

Frequently Asked Questions

What is the IUPAC name of 3-cyanoprop-2-enylurea?
The IUPAC name of 3-cyanoprop-2-enylurea (CID 173463300) is 3-cyanoprop-2-enylurea.
What is the SMILES notation for 3-cyanoprop-2-enylurea?
The canonical SMILES for 3-cyanoprop-2-enylurea is N#CC=CCNC(N)=O.
What is the InChIKey of 3-cyanoprop-2-enylurea?
The InChIKey is JHYCYHDUZNQZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O/c6-3-1-2-4-8-5(7)9/h1-2H,4H2,(H3,7,8,9).
What are the key properties of 3-cyanoprop-2-enylurea?
3-cyanoprop-2-enylurea has a molecular weight of 125.13 g/mol, XLogP of -0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanoprop-2-enylurea is sourced from PubChem (CID 173463300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).