(2E)-2-[(5-chloro-2-methoxyanilino)methylidene]cyclohexan-1-one

C14H16ClNO2 — CID 888887

IUPAC(2E)-2-[(5-chloro-2-methoxyanilino)methylidene]cyclohexan-1-one
SMILESCOc1ccc(Cl)cc1N/C=C1\CCCCC1=O
InChIInChI=1S/C14H16ClNO2/c1-18-14-7-6-11(15)8-12(14)16-9-10-4-2-3-5-13(10)17/h6-9,16H,2-5H2,1H3/b10-9+
InChIKeyKVQDBMAEXDXDMA-MDZDMXLPSA-N
MW265.74 g/mol
LogP3.79
Rot. Bonds3

About (2E)-2-[(5-chloro-2-methoxyanilino)methylidene]cyclohexan-1-one

(2E)-2-[(5-chloro-2-methoxyanilino)methylidene]cyclohexan-1-one (PubChem CID 888887) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is (2E)-2-[(5-chloro-2-methoxyanilino)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-[(5-chloro-2-methoxyanilino)methylidene]cyclohexan-1-one
PubChem CID888887
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC Name(2E)-2-[(5-chloro-2-methoxyanilino)methylidene]cyclohexan-1-one
SMILESCOc1ccc(Cl)cc1N/C=C1\CCCCC1=O
InChIInChI=1S/C14H16ClNO2/c1-18-14-7-6-11(15)8-12(14)16-9-10-4-2-3-5-13(10)17/h6-9,16H,2-5H2,1H3/b10-9+
InChIKeyKVQDBMAEXDXDMA-MDZDMXLPSA-N
XLogP3.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-(5-chloro-2-methoxyanilino)prop-2-enoate
CID 103233655
N-(5-chloro-2-methoxyphenyl)sulfamoyl chloride
CID 84760623
5-chloro-N-(5-chloro-2-methoxyphenyl)-2-methoxybenzenesulfonamide
CID 1326389
3-chloro-N-(5-chloro-2-methoxyphenyl)-4-methoxybenzenesulfonamide
CID 5202468
N-(5-chloro-2-methoxyphenyl)-4-methoxy-3-methylbenzenesulfonamide
CID 7354133
4-chloro-2-(diazonioamino)-1-methoxybenzene
CID 88617455
N-(5-chloro-2-methoxyphenyl)-1-methylpyrazole-4-sulfonamide
CID 47177541
N-(5-chloro-2-methoxyphenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526500
N-(5-chloro-2-methoxyphenyl)-3,4-dihydro-2H-pyrrol-5-amine
CID 7059302
1-(5-chloro-2-methoxyphenyl)-3-(oxan-4-ylidenemethyl)urea
CID 108913085
N-(5-chloro-2-methoxyphenyl)-6-methoxynaphthalene-2-sulfonamide
CID 100666504
N-(5-chloro-2-methoxyphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 4048569

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(5-chloro-2-methoxyanilino)methylidene]cyclohexan-1-one?
The IUPAC name of (2E)-2-[(5-chloro-2-methoxyanilino)methylidene]cyclohexan-1-one (CID 888887) is (2E)-2-[(5-chloro-2-methoxyanilino)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E)-2-[(5-chloro-2-methoxyanilino)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E)-2-[(5-chloro-2-methoxyanilino)methylidene]cyclohexan-1-one is COc1ccc(Cl)cc1N/C=C1\CCCCC1=O.
What is the InChIKey of (2E)-2-[(5-chloro-2-methoxyanilino)methylidene]cyclohexan-1-one?
The InChIKey is KVQDBMAEXDXDMA-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H16ClNO2/c1-18-14-7-6-11(15)8-12(14)16-9-10-4-2-3-5-13(10)17/h6-9,16H,2-5H2,1H3/b10-9+.
What are the key properties of (2E)-2-[(5-chloro-2-methoxyanilino)methylidene]cyclohexan-1-one?
(2E)-2-[(5-chloro-2-methoxyanilino)methylidene]cyclohexan-1-one has a molecular weight of 265.74 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5-chloro-2-methoxyanilino)methylidene]cyclohexan-1-one is sourced from PubChem (CID 888887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).