6-(2-chloroethynylimino)cyclohexa-2,4-dien-1-one

C8H4ClNO — CID 101189741

IUPAC6-(2-chloroethynylimino)cyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=C/C1=N\C#CCl
InChIInChI=1S/C8H4ClNO/c9-5-6-10-7-3-1-2-4-8(7)11/h1-4H/b10-7+
InChIKeySWIYAOKIMOIWET-JXMROGBWSA-N
MW165.58 g/mol
LogP1.28
Rot. Bonds

About 6-(2-chloroethynylimino)cyclohexa-2,4-dien-1-one

6-(2-chloroethynylimino)cyclohexa-2,4-dien-1-one (PubChem CID 101189741) has the molecular formula C8H4ClNO and a molecular weight of 165.58 g/mol. Its IUPAC name is 6-(2-chloroethynylimino)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-(2-chloroethynylimino)cyclohexa-2,4-dien-1-one
PubChem CID101189741
Molecular FormulaC8H4ClNO
Molecular Weight165.58 g/mol
Exact Mass165.00
IUPAC Name6-(2-chloroethynylimino)cyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=C/C1=N\C#CCl
InChIInChI=1S/C8H4ClNO/c9-5-6-10-7-3-1-2-4-8(7)11/h1-4H/b10-7+
InChIKeySWIYAOKIMOIWET-JXMROGBWSA-N
XLogP1.28
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.58
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-6-oxocyclohexa-2,4-dien-1-ylidene)acetamide
CID 45119492
4-Chloro-6-iminocyclohexa-2,4-dien-1-one
CID 101512397
(3-Chloro-6-oxocyclohexa-2,4-dien-1-ylidene)azanium
CID 134860241
N-(6-oxocyclohexa-2,4-dien-1-ylidene)acetamide
CID 129135
6-Methyliminocyclohexa-2,4-dien-1-one
CID 85574243
6-Chloroiminocyclohexa-2,4-dien-1-one
CID 141222615
3-Chloro-6-iminocyclohexa-2,4-dien-1-one
CID 101512395
[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)amino] selenohypochlorite
CID 177618490

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroethynylimino)cyclohexa-2,4-dien-1-one?
The IUPAC name of 6-(2-chloroethynylimino)cyclohexa-2,4-dien-1-one (CID 101189741) is 6-(2-chloroethynylimino)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-(2-chloroethynylimino)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-(2-chloroethynylimino)cyclohexa-2,4-dien-1-one is O=C1C=CC=C/C1=N\C#CCl.
What is the InChIKey of 6-(2-chloroethynylimino)cyclohexa-2,4-dien-1-one?
The InChIKey is SWIYAOKIMOIWET-JXMROGBWSA-N. The full InChI is InChI=1S/C8H4ClNO/c9-5-6-10-7-3-1-2-4-8(7)11/h1-4H/b10-7+.
What are the key properties of 6-(2-chloroethynylimino)cyclohexa-2,4-dien-1-one?
6-(2-chloroethynylimino)cyclohexa-2,4-dien-1-one has a molecular weight of 165.58 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-(2-chloroethynylimino)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 101189741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).