3-(4-bromoanilino)-5-phenylcyclohex-2-en-1-one

C18H16BrNO — CID 2866613

IUPAC3-(4-bromoanilino)-5-phenylcyclohex-2-en-1-one
SMILESO=C1C=C(Nc2ccc(Br)cc2)CC(c2ccccc2)C1
InChIInChI=1S/C18H16BrNO/c19-15-6-8-16(9-7-15)20-17-10-14(11-18(21)12-17)13-4-2-1-3-5-13/h1-9,12,14,20H,10-11H2
InChIKeyIGUVOJSWETYWPH-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.89
Rot. Bonds3

About 3-(4-bromoanilino)-5-phenylcyclohex-2-en-1-one

3-(4-bromoanilino)-5-phenylcyclohex-2-en-1-one (PubChem CID 2866613) has the molecular formula C18H16BrNO and a molecular weight of 342.24 g/mol. Its IUPAC name is 3-(4-bromoanilino)-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(4-bromoanilino)-5-phenylcyclohex-2-en-1-one
PubChem CID2866613
Molecular FormulaC18H16BrNO
Molecular Weight342.24 g/mol
Exact Mass341.04
IUPAC Name3-(4-bromoanilino)-5-phenylcyclohex-2-en-1-one
SMILESO=C1C=C(Nc2ccc(Br)cc2)CC(c2ccccc2)C1
InChIInChI=1S/C18H16BrNO/c19-15-6-8-16(9-7-15)20-17-10-14(11-18(21)12-17)13-4-2-1-3-5-13/h1-9,12,14,20H,10-11H2
InChIKeyIGUVOJSWETYWPH-UHFFFAOYSA-N
XLogP4.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Benzamide, N-(4-bromophenyl)-
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N-(4-bromo-2-fluorophenyl)-4-phenylbutanamide
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3-[(4-Methylphenyl)amino]-5-phenylcyclohex-2-en-1-one
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3-bromo-N-(4-propan-2-ylphenyl)benzamide
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CID 804442
6-Bromo-3-isobutyl-2-methylquinolin-4-ol
CID 907073
N-(4-Bromophenyl)benzenepropanamide
CID 532829
N-(4-bromophenyl)-4-tert-butylbenzamide
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CID 1938796
2-[(4-Bromoanilino)(phenyl)methyl]cyclohexanone
CID 11835537

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromoanilino)-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-(4-bromoanilino)-5-phenylcyclohex-2-en-1-one (CID 2866613) is 3-(4-bromoanilino)-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(4-bromoanilino)-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-(4-bromoanilino)-5-phenylcyclohex-2-en-1-one is O=C1C=C(Nc2ccc(Br)cc2)CC(c2ccccc2)C1.
What is the InChIKey of 3-(4-bromoanilino)-5-phenylcyclohex-2-en-1-one?
The InChIKey is IGUVOJSWETYWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO/c19-15-6-8-16(9-7-15)20-17-10-14(11-18(21)12-17)13-4-2-1-3-5-13/h1-9,12,14,20H,10-11H2.
What are the key properties of 3-(4-bromoanilino)-5-phenylcyclohex-2-en-1-one?
3-(4-bromoanilino)-5-phenylcyclohex-2-en-1-one has a molecular weight of 342.24 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromoanilino)-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 2866613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).