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

Name: 6-chloroiminocyclohexa-2,4-dien-1-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₆H₄ClNO — CID 141222615

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC6-chloroiminocyclohexa-2,4-dien-1-one

SMILESO=C1C=CC=CC1=NCl

InChIInChI=1S/C6H4ClNO/c7-8-5-3-1-2-4-6(5)9/h1-4H

InChIKeyXGTORGRYLLAIFN-UHFFFAOYSA-N

MW141.56 g/mol

LogP1.28

Rot. Bonds

About 6-chloroiminocyclohexa-2,4-dien-1-one

6-chloroiminocyclohexa-2,4-dien-1-one (PubChem CID 141222615) has the molecular formula C₆H₄ClNO and a molecular weight of 141.56 g/mol. Its IUPAC name is 6-chloroiminocyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name	6-chloroiminocyclohexa-2,4-dien-1-one
PubChem CID	141222615
Molecular Formula	C₆H₄ClNO
Molecular Weight	141.56 g/mol
Exact Mass	141.00
IUPAC Name	6-chloroiminocyclohexa-2,4-dien-1-one
SMILES	O=C1C=CC=CC1=NCl
InChI	InChI=1S/C6H4ClNO/c7-8-5-3-1-2-4-6(5)9/h1-4H
InChIKey	XGTORGRYLLAIFN-UHFFFAOYSA-N
XLogP	1.28
TPSA	29.43 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds
Heavy Atoms	9
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	141.56
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloroiminocyclohexa-2,4-dien-1-one?

The IUPAC name of 6-chloroiminocyclohexa-2,4-dien-1-one (CID 141222615) is 6-chloroiminocyclohexa-2,4-dien-1-one.

What is the SMILES notation for 6-chloroiminocyclohexa-2,4-dien-1-one?

The canonical SMILES for 6-chloroiminocyclohexa-2,4-dien-1-one is O=C1C=CC=CC1=NCl.

What is the InChIKey of 6-chloroiminocyclohexa-2,4-dien-1-one?

The InChIKey is XGTORGRYLLAIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClNO/c7-8-5-3-1-2-4-6(5)9/h1-4H.

What are the key properties of 6-chloroiminocyclohexa-2,4-dien-1-one?

6-chloroiminocyclohexa-2,4-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 6-chloroiminocyclohexa-2,4-dien-1-one is sourced from PubChem (CID 141222615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 141222615 — identifiers, structure, computed properties (public domain)

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