4-chloroiminocyclohexa-2,5-dien-1-one

C6H4ClNO — CID 12505

IUPAC4-chloroiminocyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(=NCl)C=C1
InChIInChI=1S/C6H4ClNO/c7-8-5-1-3-6(9)4-2-5/h1-4H
InChIKeyITUYMTWJWYTELW-UHFFFAOYSA-N
MW141.56 g/mol
LogP1.28
Rot. Bonds

About 4-chloroiminocyclohexa-2,5-dien-1-one

4-chloroiminocyclohexa-2,5-dien-1-one (PubChem CID 12505) has the molecular formula C6H4ClNO and a molecular weight of 141.56 g/mol. Its IUPAC name is 4-chloroiminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-chloroiminocyclohexa-2,5-dien-1-one
PubChem CID12505
Molecular FormulaC6H4ClNO
Molecular Weight141.56 g/mol
Exact Mass141.00
IUPAC Name4-chloroiminocyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(=NCl)C=C1
InChIInChI=1S/C6H4ClNO/c7-8-5-1-3-6(9)4-2-5/h1-4H
InChIKeyITUYMTWJWYTELW-UHFFFAOYSA-N
XLogP1.28
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.56
LogP ≤ 51.28
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 4-chloroiminocyclohexa-2,5-dien-1-one?
The IUPAC name of 4-chloroiminocyclohexa-2,5-dien-1-one (CID 12505) is 4-chloroiminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-chloroiminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-chloroiminocyclohexa-2,5-dien-1-one is O=C1C=CC(=NCl)C=C1.
What is the InChIKey of 4-chloroiminocyclohexa-2,5-dien-1-one?
The InChIKey is ITUYMTWJWYTELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClNO/c7-8-5-1-3-6(9)4-2-5/h1-4H.
What are the key properties of 4-chloroiminocyclohexa-2,5-dien-1-one?
4-chloroiminocyclohexa-2,5-dien-1-one has a molecular weight of 141.56 g/mol, XLogP of 1.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloroiminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 12505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).