5-iminobicyclo[4.1.0]hepta-1(6),3-dien-2-one

C7H5NO — CID 54255276

IUPAC5-iminobicyclo[4.1.0]hepta-1(6),3-dien-2-one
SMILES[H]/N=C1\C=CC(=O)C2=C1C2
InChIInChI=1S/C7H5NO/c8-6-1-2-7(9)5-3-4(5)6/h1-2,8H,3H2/b8-6+
InChIKeyQZPAQWKIRLMPCT-SOFGYWHQSA-N
MW119.12 g/mol
LogP0.85
Rot. Bonds

About 5-iminobicyclo[4.1.0]hepta-1(6),3-dien-2-one

5-iminobicyclo[4.1.0]hepta-1(6),3-dien-2-one (PubChem CID 54255276) has the molecular formula C7H5NO and a molecular weight of 119.12 g/mol. Its IUPAC name is 5-iminobicyclo[4.1.0]hepta-1(6),3-dien-2-one.

Molecular Properties

Compound Name5-iminobicyclo[4.1.0]hepta-1(6),3-dien-2-one
PubChem CID54255276
Molecular FormulaC7H5NO
Molecular Weight119.12 g/mol
Exact Mass119.04
IUPAC Name5-iminobicyclo[4.1.0]hepta-1(6),3-dien-2-one
SMILES[H]/N=C1\C=CC(=O)C2=C1C2
InChIInChI=1S/C7H5NO/c8-6-1-2-7(9)5-3-4(5)6/h1-2,8H,3H2/b8-6+
InChIKeyQZPAQWKIRLMPCT-SOFGYWHQSA-N
XLogP0.85
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.12
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

o-Benzoquinonediimine
CID 123944705
Imino-2-cyclohexenone
CID 124028064
6-Iminocyclohex-4-ene-1,3-dione
CID 91609050
5-Iminocyclohex-3-ene-1,2-dione
CID 54230925
5-Imino-2-methylcyclohex-2-ene-1,4-dione
CID 56613538
4,5-Diimino-3-methylcyclohex-2-en-1-one
CID 56990817
4,6-Diiminocyclohex-2-en-1-one
CID 57019778
6-Imino-2-methylcyclohex-2-ene-1,4-dione
CID 57192632
4,6-Diimino-3-methylcyclohex-2-en-1-one
CID 57285675
(3E)-3-ethylidene-4-iminoheptan-2-one
CID 169648355

Frequently Asked Questions

What is the IUPAC name of 5-iminobicyclo[4.1.0]hepta-1(6),3-dien-2-one?
The IUPAC name of 5-iminobicyclo[4.1.0]hepta-1(6),3-dien-2-one (CID 54255276) is 5-iminobicyclo[4.1.0]hepta-1(6),3-dien-2-one.
What is the SMILES notation for 5-iminobicyclo[4.1.0]hepta-1(6),3-dien-2-one?
The canonical SMILES for 5-iminobicyclo[4.1.0]hepta-1(6),3-dien-2-one is [H]/N=C1\C=CC(=O)C2=C1C2.
What is the InChIKey of 5-iminobicyclo[4.1.0]hepta-1(6),3-dien-2-one?
The InChIKey is QZPAQWKIRLMPCT-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H5NO/c8-6-1-2-7(9)5-3-4(5)6/h1-2,8H,3H2/b8-6+.
What are the key properties of 5-iminobicyclo[4.1.0]hepta-1(6),3-dien-2-one?
5-iminobicyclo[4.1.0]hepta-1(6),3-dien-2-one has a molecular weight of 119.12 g/mol, XLogP of 0.85, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iminobicyclo[4.1.0]hepta-1(6),3-dien-2-one is sourced from PubChem (CID 54255276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).