3-chloro-4-iminocyclohexa-2,5-dien-1-one

C6H4ClNO — CID 21414054

IUPAC3-chloro-4-iminocyclohexa-2,5-dien-1-one
SMILES[H]/N=C1\C=CC(=O)C=C1Cl
InChIInChI=1S/C6H4ClNO/c7-5-3-4(9)1-2-6(5)8/h1-3,8H/b8-6+
InChIKeyNLSHIQZUAFDJNZ-SOFGYWHQSA-N
MW141.56 g/mol
LogP1.27
Rot. Bonds

About 3-chloro-4-iminocyclohexa-2,5-dien-1-one

3-chloro-4-iminocyclohexa-2,5-dien-1-one (PubChem CID 21414054) has the molecular formula C6H4ClNO and a molecular weight of 141.56 g/mol. Its IUPAC name is 3-chloro-4-iminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name3-chloro-4-iminocyclohexa-2,5-dien-1-one
PubChem CID21414054
Molecular FormulaC6H4ClNO
Molecular Weight141.56 g/mol
Exact Mass141.00
IUPAC Name3-chloro-4-iminocyclohexa-2,5-dien-1-one
SMILES[H]/N=C1\C=CC(=O)C=C1Cl
InChIInChI=1S/C6H4ClNO/c7-5-3-4(9)1-2-6(5)8/h1-3,8H/b8-6+
InChIKeyNLSHIQZUAFDJNZ-SOFGYWHQSA-N
XLogP1.27
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.56
LogP ≤ 51.27
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-iminocyclohexa-2,5-dien-1-one?
The IUPAC name of 3-chloro-4-iminocyclohexa-2,5-dien-1-one (CID 21414054) is 3-chloro-4-iminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 3-chloro-4-iminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 3-chloro-4-iminocyclohexa-2,5-dien-1-one is [H]/N=C1\C=CC(=O)C=C1Cl.
What is the InChIKey of 3-chloro-4-iminocyclohexa-2,5-dien-1-one?
The InChIKey is NLSHIQZUAFDJNZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C6H4ClNO/c7-5-3-4(9)1-2-6(5)8/h1-3,8H/b8-6+.
What are the key properties of 3-chloro-4-iminocyclohexa-2,5-dien-1-one?
3-chloro-4-iminocyclohexa-2,5-dien-1-one has a molecular weight of 141.56 g/mol, XLogP of 1.27, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-iminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 21414054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).