4-bromo-2-(4-methoxybenzoyl)benzonitrile

C15H10BrNO2 — CID 121004784

IUPAC4-bromo-2-(4-methoxybenzoyl)benzonitrile
SMILESCOc1ccc(C(=O)c2cc(Br)ccc2C#N)cc1
InChIInChI=1S/C15H10BrNO2/c1-19-13-6-3-10(4-7-13)15(18)14-8-12(16)5-2-11(14)9-17/h2-8H,1H3
InChIKeyCYBJYECLFKHXII-UHFFFAOYSA-N
MW316.15 g/mol
LogP3.56
Rot. Bonds3

About 4-bromo-2-(4-methoxybenzoyl)benzonitrile

4-bromo-2-(4-methoxybenzoyl)benzonitrile (PubChem CID 121004784) has the molecular formula C15H10BrNO2 and a molecular weight of 316.15 g/mol. Its IUPAC name is 4-bromo-2-(4-methoxybenzoyl)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(4-methoxybenzoyl)benzonitrile
PubChem CID121004784
Molecular FormulaC15H10BrNO2
Molecular Weight316.15 g/mol
Exact Mass314.99
IUPAC Name4-bromo-2-(4-methoxybenzoyl)benzonitrile
SMILESCOc1ccc(C(=O)c2cc(Br)ccc2C#N)cc1
InChIInChI=1S/C15H10BrNO2/c1-19-13-6-3-10(4-7-13)15(18)14-8-12(16)5-2-11(14)9-17/h2-8H,1H3
InChIKeyCYBJYECLFKHXII-UHFFFAOYSA-N
XLogP3.56
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromophenyl)-(4-methoxyphenyl)methanone
CID 794333
(2,5-dibromophenyl)-(3,5-dimethoxyphenyl)methanone
CID 115785475
(2-bromo-4-methoxyphenyl)-(4-bromophenyl)methanone
CID 60786107
5-bromo-N-(2-hydroxyethyl)-2-(4-methoxybenzoyl)-N-methylbenzamide
CID 58592500
N-(5-bromo-2-cyanophenyl)-2-hydroxy-4-methoxybenzamide
CID 104880346
3-(4-bromobenzoyl)-6-methoxychromen-2-one
CID 141458884
methyl 4-(4-bromo-2-cyanophenoxy)benzoate
CID 114895239
(5-bromo-2-methoxyphenyl)-(4-ethoxyphenyl)methanone
CID 43339931
(3,5-dimethoxyphenyl)-(4-methoxy-2-methylphenyl)methanone
CID 114965510
2-amino-N-(5-bromo-2-cyanophenyl)-4-methoxybenzamide
CID 107798157
4-bromo-2-(3,5-dimethoxyphenoxy)benzonitrile
CID 23431864
(4-bromophenyl)-(3-methoxyphenyl)methanone
CID 2757032

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-methoxybenzoyl)benzonitrile?
The IUPAC name of 4-bromo-2-(4-methoxybenzoyl)benzonitrile (CID 121004784) is 4-bromo-2-(4-methoxybenzoyl)benzonitrile.
What is the SMILES notation for 4-bromo-2-(4-methoxybenzoyl)benzonitrile?
The canonical SMILES for 4-bromo-2-(4-methoxybenzoyl)benzonitrile is COc1ccc(C(=O)c2cc(Br)ccc2C#N)cc1.
What is the InChIKey of 4-bromo-2-(4-methoxybenzoyl)benzonitrile?
The InChIKey is CYBJYECLFKHXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO2/c1-19-13-6-3-10(4-7-13)15(18)14-8-12(16)5-2-11(14)9-17/h2-8H,1H3.
What are the key properties of 4-bromo-2-(4-methoxybenzoyl)benzonitrile?
4-bromo-2-(4-methoxybenzoyl)benzonitrile has a molecular weight of 316.15 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-methoxybenzoyl)benzonitrile is sourced from PubChem (CID 121004784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).