[(E)-(2-methylcyclohexa-1,3-dien-1-yl)methylideneamino]urea

C9H13N3O — CID 139372798

IUPAC[(E)-(2-methylcyclohexa-1,3-dien-1-yl)methylideneamino]urea
SMILESCC1=C(/C=N/NC(N)=O)CCC=C1
InChIInChI=1S/C9H13N3O/c1-7-4-2-3-5-8(7)6-11-12-9(10)13/h2,4,6H,3,5H2,1H3,(H3,10,12,13)/b11-6+
InChIKeyGXGJMRBIIFCJMG-IZZDOVSWSA-N
MW179.22 g/mol
LogP1.31
Rot. Bonds2

About [(E)-(2-methylcyclohexa-1,3-dien-1-yl)methylideneamino]urea

[(E)-(2-methylcyclohexa-1,3-dien-1-yl)methylideneamino]urea (PubChem CID 139372798) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is [(E)-(2-methylcyclohexa-1,3-dien-1-yl)methylideneamino]urea.

Molecular Properties

Compound Name[(E)-(2-methylcyclohexa-1,3-dien-1-yl)methylideneamino]urea
PubChem CID139372798
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name[(E)-(2-methylcyclohexa-1,3-dien-1-yl)methylideneamino]urea
SMILESCC1=C(/C=N/NC(N)=O)CCC=C1
InChIInChI=1S/C9H13N3O/c1-7-4-2-3-5-8(7)6-11-12-9(10)13/h2,4,6H,3,5H2,1H3,(H3,10,12,13)/b11-6+
InChIKeyGXGJMRBIIFCJMG-IZZDOVSWSA-N
XLogP1.31
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(2-methylcyclohexa-1,3-dien-1-yl)methylideneamino]urea?
The IUPAC name of [(E)-(2-methylcyclohexa-1,3-dien-1-yl)methylideneamino]urea (CID 139372798) is [(E)-(2-methylcyclohexa-1,3-dien-1-yl)methylideneamino]urea.
What is the SMILES notation for [(E)-(2-methylcyclohexa-1,3-dien-1-yl)methylideneamino]urea?
The canonical SMILES for [(E)-(2-methylcyclohexa-1,3-dien-1-yl)methylideneamino]urea is CC1=C(/C=N/NC(N)=O)CCC=C1.
What is the InChIKey of [(E)-(2-methylcyclohexa-1,3-dien-1-yl)methylideneamino]urea?
The InChIKey is GXGJMRBIIFCJMG-IZZDOVSWSA-N. The full InChI is InChI=1S/C9H13N3O/c1-7-4-2-3-5-8(7)6-11-12-9(10)13/h2,4,6H,3,5H2,1H3,(H3,10,12,13)/b11-6+.
What are the key properties of [(E)-(2-methylcyclohexa-1,3-dien-1-yl)methylideneamino]urea?
[(E)-(2-methylcyclohexa-1,3-dien-1-yl)methylideneamino]urea has a molecular weight of 179.22 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2-methylcyclohexa-1,3-dien-1-yl)methylideneamino]urea is sourced from PubChem (CID 139372798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).