(4Z)-2-chloro-4-methoxyimino-6-methylcyclohexa-2,5-dien-1-one

C8H8ClNO2 — CID 23270228

IUPAC(4Z)-2-chloro-4-methoxyimino-6-methylcyclohexa-2,5-dien-1-one
SMILESCO/N=C1/C=C(C)C(=O)C(Cl)=C1
InChIInChI=1S/C8H8ClNO2/c1-5-3-6(10-12-2)4-7(9)8(5)11/h3-4H,1-2H3/b10-6-
InChIKeyRLFAEFJLRYMQBD-POHAHGRESA-N
MW185.61 g/mol
LogP1.64
Rot. Bonds1

About (4Z)-2-chloro-4-methoxyimino-6-methylcyclohexa-2,5-dien-1-one

(4Z)-2-chloro-4-methoxyimino-6-methylcyclohexa-2,5-dien-1-one (PubChem CID 23270228) has the molecular formula C8H8ClNO2 and a molecular weight of 185.61 g/mol. Its IUPAC name is (4Z)-2-chloro-4-methoxyimino-6-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name(4Z)-2-chloro-4-methoxyimino-6-methylcyclohexa-2,5-dien-1-one
PubChem CID23270228
Molecular FormulaC8H8ClNO2
Molecular Weight185.61 g/mol
Exact Mass185.02
IUPAC Name(4Z)-2-chloro-4-methoxyimino-6-methylcyclohexa-2,5-dien-1-one
SMILESCO/N=C1/C=C(C)C(=O)C(Cl)=C1
InChIInChI=1S/C8H8ClNO2/c1-5-3-6(10-12-2)4-7(9)8(5)11/h3-4H,1-2H3/b10-6-
InChIKeyRLFAEFJLRYMQBD-POHAHGRESA-N
XLogP1.64
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.61
LogP ≤ 51.64
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 (4Z)-2-chloro-4-methoxyimino-6-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of (4Z)-2-chloro-4-methoxyimino-6-methylcyclohexa-2,5-dien-1-one (CID 23270228) is (4Z)-2-chloro-4-methoxyimino-6-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for (4Z)-2-chloro-4-methoxyimino-6-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for (4Z)-2-chloro-4-methoxyimino-6-methylcyclohexa-2,5-dien-1-one is CO/N=C1/C=C(C)C(=O)C(Cl)=C1.
What is the InChIKey of (4Z)-2-chloro-4-methoxyimino-6-methylcyclohexa-2,5-dien-1-one?
The InChIKey is RLFAEFJLRYMQBD-POHAHGRESA-N. The full InChI is InChI=1S/C8H8ClNO2/c1-5-3-6(10-12-2)4-7(9)8(5)11/h3-4H,1-2H3/b10-6-.
What are the key properties of (4Z)-2-chloro-4-methoxyimino-6-methylcyclohexa-2,5-dien-1-one?
(4Z)-2-chloro-4-methoxyimino-6-methylcyclohexa-2,5-dien-1-one has a molecular weight of 185.61 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-chloro-4-methoxyimino-6-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 23270228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).