1-[(E)-2-cyanoethenyl]-3-methylurea

C5H7N3O — CID 14730410

IUPAC1-[(E)-2-cyanoethenyl]-3-methylurea
SMILESCNC(=O)N/C=C/C#N
InChIInChI=1S/C5H7N3O/c1-7-5(9)8-4-2-3-6/h2,4H,1H3,(H2,7,8,9)/b4-2+
InChIKeyBPENPWWYGQBKMT-DUXPYHPUSA-N
MW125.13 g/mol
LogP-0.05
Rot. Bonds1

About 1-[(E)-2-cyanoethenyl]-3-methylurea

1-[(E)-2-cyanoethenyl]-3-methylurea (PubChem CID 14730410) has the molecular formula C5H7N3O and a molecular weight of 125.13 g/mol. Its IUPAC name is 1-[(E)-2-cyanoethenyl]-3-methylurea.

Molecular Properties

Compound Name1-[(E)-2-cyanoethenyl]-3-methylurea
PubChem CID14730410
Molecular FormulaC5H7N3O
Molecular Weight125.13 g/mol
Exact Mass125.06
IUPAC Name1-[(E)-2-cyanoethenyl]-3-methylurea
SMILESCNC(=O)N/C=C/C#N
InChIInChI=1S/C5H7N3O/c1-7-5(9)8-4-2-3-6/h2,4H,1H3,(H2,7,8,9)/b4-2+
InChIKeyBPENPWWYGQBKMT-DUXPYHPUSA-N
XLogP-0.05
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 5-0.05
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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-cyanoethenyl]-3-methylurea?
The IUPAC name of 1-[(E)-2-cyanoethenyl]-3-methylurea (CID 14730410) is 1-[(E)-2-cyanoethenyl]-3-methylurea.
What is the SMILES notation for 1-[(E)-2-cyanoethenyl]-3-methylurea?
The canonical SMILES for 1-[(E)-2-cyanoethenyl]-3-methylurea is CNC(=O)N/C=C/C#N.
What is the InChIKey of 1-[(E)-2-cyanoethenyl]-3-methylurea?
The InChIKey is BPENPWWYGQBKMT-DUXPYHPUSA-N. The full InChI is InChI=1S/C5H7N3O/c1-7-5(9)8-4-2-3-6/h2,4H,1H3,(H2,7,8,9)/b4-2+.
What are the key properties of 1-[(E)-2-cyanoethenyl]-3-methylurea?
1-[(E)-2-cyanoethenyl]-3-methylurea has a molecular weight of 125.13 g/mol, XLogP of -0.05, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-cyanoethenyl]-3-methylurea is sourced from PubChem (CID 14730410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).