(4E)-4-chloroimino-3-methylcyclohexa-2,5-dien-1-one

C7H6ClNO — CID 134892365

IUPAC(4E)-4-chloroimino-3-methylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=O)C=C/C1=N\Cl
InChIInChI=1S/C7H6ClNO/c1-5-4-6(10)2-3-7(5)9-8/h2-4H,1H3/b9-7+
InChIKeyPRIDSRBPVOCYKA-VQHVLOKHSA-N
MW155.58 g/mol
LogP1.67
Rot. Bonds

About (4E)-4-chloroimino-3-methylcyclohexa-2,5-dien-1-one

(4E)-4-chloroimino-3-methylcyclohexa-2,5-dien-1-one (PubChem CID 134892365) has the molecular formula C7H6ClNO and a molecular weight of 155.58 g/mol. Its IUPAC name is (4E)-4-chloroimino-3-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name(4E)-4-chloroimino-3-methylcyclohexa-2,5-dien-1-one
PubChem CID134892365
Molecular FormulaC7H6ClNO
Molecular Weight155.58 g/mol
Exact Mass155.01
IUPAC Name(4E)-4-chloroimino-3-methylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=O)C=C/C1=N\Cl
InChIInChI=1S/C7H6ClNO/c1-5-4-6(10)2-3-7(5)9-8/h2-4H,1H3/b9-7+
InChIKeyPRIDSRBPVOCYKA-VQHVLOKHSA-N
XLogP1.67
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.58
LogP ≤ 51.67
H-Bond Donors ≤ 50
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 (4E)-4-chloroimino-3-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of (4E)-4-chloroimino-3-methylcyclohexa-2,5-dien-1-one (CID 134892365) is (4E)-4-chloroimino-3-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for (4E)-4-chloroimino-3-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for (4E)-4-chloroimino-3-methylcyclohexa-2,5-dien-1-one is CC1=CC(=O)C=C/C1=N\Cl.
What is the InChIKey of (4E)-4-chloroimino-3-methylcyclohexa-2,5-dien-1-one?
The InChIKey is PRIDSRBPVOCYKA-VQHVLOKHSA-N. The full InChI is InChI=1S/C7H6ClNO/c1-5-4-6(10)2-3-7(5)9-8/h2-4H,1H3/b9-7+.
What are the key properties of (4E)-4-chloroimino-3-methylcyclohexa-2,5-dien-1-one?
(4E)-4-chloroimino-3-methylcyclohexa-2,5-dien-1-one has a molecular weight of 155.58 g/mol, XLogP of 1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-chloroimino-3-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 134892365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).