(2E)-2-[(4-bromo-3-chloroanilino)methylidene]cyclopentan-1-one

C12H11BrClNO — CID 1282346

IUPAC(2E)-2-[(4-bromo-3-chloroanilino)methylidene]cyclopentan-1-one
SMILESO=C1CCC/C1=C\Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C12H11BrClNO/c13-10-5-4-9(6-11(10)14)15-7-8-2-1-3-12(8)16/h4-7,15H,1-3H2/b8-7+
InChIKeyJUUAEYTXUBBPTD-BQYQJAHWSA-N
MW300.58 g/mol
LogP4.15
Rot. Bonds2

About (2E)-2-[(4-bromo-3-chloroanilino)methylidene]cyclopentan-1-one

(2E)-2-[(4-bromo-3-chloroanilino)methylidene]cyclopentan-1-one (PubChem CID 1282346) has the molecular formula C12H11BrClNO and a molecular weight of 300.58 g/mol. Its IUPAC name is (2E)-2-[(4-bromo-3-chloroanilino)methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(2E)-2-[(4-bromo-3-chloroanilino)methylidene]cyclopentan-1-one
PubChem CID1282346
Molecular FormulaC12H11BrClNO
Molecular Weight300.58 g/mol
Exact Mass298.97
IUPAC Name(2E)-2-[(4-bromo-3-chloroanilino)methylidene]cyclopentan-1-one
SMILESO=C1CCC/C1=C\Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C12H11BrClNO/c13-10-5-4-9(6-11(10)14)15-7-8-2-1-3-12(8)16/h4-7,15H,1-3H2/b8-7+
InChIKeyJUUAEYTXUBBPTD-BQYQJAHWSA-N
XLogP4.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.58
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(3-chloro-4-fluoroanilino)methylidene]cyclohexan-1-one
CID 2189267
2-[[4-[(2-oxocyclohexylidene)methylamino]anilino]methylidene]cyclohexan-1-one
CID 3847923
(2Z)-2-[(3,5-dichloroanilino)methylidene]cyclohexan-1-one
CID 2188500
2-[(3-methylanilino)methylidene]cycloheptan-1-one
CID 5226356
2-[(4-ethoxyanilino)methylidene]cyclopentan-1-one
CID 3557517
2-[(3-methoxyanilino)methylidene]cycloheptan-1-one
CID 3903364
4-bromo-N-(4-bromo-3-chlorophenyl)benzenesulfonamide
CID 19683886
(2Z,6S)-2-[(3-chloro-4-fluoroanilino)methylidene]-6-methylcyclohexan-1-one
CID 126185774
2-[(4-bromo-2-fluoroanilino)methylidene]cycloheptan-1-one
CID 3951022
2-[[(5-chloro-2-pyridinyl)amino]methylidene]cyclohexan-1-one
CID 4629834
2-[[4-(3-methoxyphenoxy)anilino]methylidene]cyclohexan-1-one
CID 3791641
4-bromo-3-chloro-N-(2,3-dihydro-1H-inden-5-ylmethyl)aniline
CID 107619769

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-bromo-3-chloroanilino)methylidene]cyclopentan-1-one?
The IUPAC name of (2E)-2-[(4-bromo-3-chloroanilino)methylidene]cyclopentan-1-one (CID 1282346) is (2E)-2-[(4-bromo-3-chloroanilino)methylidene]cyclopentan-1-one.
What is the SMILES notation for (2E)-2-[(4-bromo-3-chloroanilino)methylidene]cyclopentan-1-one?
The canonical SMILES for (2E)-2-[(4-bromo-3-chloroanilino)methylidene]cyclopentan-1-one is O=C1CCC/C1=C\Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of (2E)-2-[(4-bromo-3-chloroanilino)methylidene]cyclopentan-1-one?
The InChIKey is JUUAEYTXUBBPTD-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H11BrClNO/c13-10-5-4-9(6-11(10)14)15-7-8-2-1-3-12(8)16/h4-7,15H,1-3H2/b8-7+.
What are the key properties of (2E)-2-[(4-bromo-3-chloroanilino)methylidene]cyclopentan-1-one?
(2E)-2-[(4-bromo-3-chloroanilino)methylidene]cyclopentan-1-one has a molecular weight of 300.58 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-bromo-3-chloroanilino)methylidene]cyclopentan-1-one is sourced from PubChem (CID 1282346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).