(4E)-2-chloro-4-methoxyiminocyclohexa-2,5-dien-1-one

C7H6ClNO2 — CID 12654075

IUPAC(4E)-2-chloro-4-methoxyiminocyclohexa-2,5-dien-1-one
SMILESCO/N=C1\C=CC(=O)C(Cl)=C1
InChIInChI=1S/C7H6ClNO2/c1-11-9-5-2-3-7(10)6(8)4-5/h2-4H,1H3/b9-5+
InChIKeyKYVDVAJOZXDWIC-WEVVVXLNSA-N
MW171.58 g/mol
LogP1.25
Rot. Bonds1

About (4E)-2-chloro-4-methoxyiminocyclohexa-2,5-dien-1-one

(4E)-2-chloro-4-methoxyiminocyclohexa-2,5-dien-1-one (PubChem CID 12654075) has the molecular formula C7H6ClNO2 and a molecular weight of 171.58 g/mol. Its IUPAC name is (4E)-2-chloro-4-methoxyiminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name(4E)-2-chloro-4-methoxyiminocyclohexa-2,5-dien-1-one
PubChem CID12654075
Molecular FormulaC7H6ClNO2
Molecular Weight171.58 g/mol
Exact Mass171.01
IUPAC Name(4E)-2-chloro-4-methoxyiminocyclohexa-2,5-dien-1-one
SMILESCO/N=C1\C=CC(=O)C(Cl)=C1
InChIInChI=1S/C7H6ClNO2/c1-11-9-5-2-3-7(10)6(8)4-5/h2-4H,1H3/b9-5+
InChIKeyKYVDVAJOZXDWIC-WEVVVXLNSA-N
XLogP1.25
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.58
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-chloro-4-methoxyiminocyclohexa-2,5-dien-1-one?
The IUPAC name of (4E)-2-chloro-4-methoxyiminocyclohexa-2,5-dien-1-one (CID 12654075) is (4E)-2-chloro-4-methoxyiminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for (4E)-2-chloro-4-methoxyiminocyclohexa-2,5-dien-1-one?
The canonical SMILES for (4E)-2-chloro-4-methoxyiminocyclohexa-2,5-dien-1-one is CO/N=C1\C=CC(=O)C(Cl)=C1.
What is the InChIKey of (4E)-2-chloro-4-methoxyiminocyclohexa-2,5-dien-1-one?
The InChIKey is KYVDVAJOZXDWIC-WEVVVXLNSA-N. The full InChI is InChI=1S/C7H6ClNO2/c1-11-9-5-2-3-7(10)6(8)4-5/h2-4H,1H3/b9-5+.
What are the key properties of (4E)-2-chloro-4-methoxyiminocyclohexa-2,5-dien-1-one?
(4E)-2-chloro-4-methoxyiminocyclohexa-2,5-dien-1-one has a molecular weight of 171.58 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-chloro-4-methoxyiminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 12654075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).