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

C6H4ClNO — CID 141222615

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 Name6-chloroiminocyclohexa-2,4-dien-1-one
PubChem CID141222615
Molecular FormulaC6H4ClNO
Molecular Weight141.56 g/mol
Exact Mass141.00
IUPAC Name6-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
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': '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'}

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Related Compounds

2,5-Cyclohexadien-1-one, 4-(chloroimino)-
CID 12505
6-Iminocyclohexa-2,4-dien-1-one
CID 15903259
(6E)-6-diazocyclohexa-2,4-dien-1-one
CID 136089220
6-Imino-4-methylcyclohexa-2,4-dien-1-one
CID 101512393
4-Chloro-6-iminocyclohexa-2,4-dien-1-one
CID 101512397
(3-Chloro-6-oxocyclohexa-2,4-dien-1-ylidene)azanium
CID 134860241
(4E)-4-chloroimino-3-methylcyclohexa-2,5-dien-1-one
CID 134892365
o-Benzoquinone, oxime, peroxide
CID 138752588
4-Chloroimino-3-methylcyclohexa-2,5-dien-1-one
CID 54204150
4-Chloroimino-2-methylcyclohexa-2,5-dien-1-one
CID 54275803
6-Methyliminocyclohexa-2,4-dien-1-one
CID 85574243
6-Methoxyiminocyclohexa-2,4-dien-1-one
CID 85666547

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).