3-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)benzonitrile

C17H10BrNO2 — CID 115962521

IUPAC3-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)benzonitrile
SMILESCc1cc(Br)cc2cc(C(=O)c3cccc(C#N)c3)oc12
InChIInChI=1S/C17H10BrNO2/c1-10-5-14(18)7-13-8-15(21-17(10)13)16(20)12-4-2-3-11(6-12)9-19/h2-8H,1H3
InChIKeyWWXRDZBBKLULML-UHFFFAOYSA-N
MW340.18 g/mol
LogP4.61
Rot. Bonds2

About 3-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)benzonitrile

3-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)benzonitrile (PubChem CID 115962521) has the molecular formula C17H10BrNO2 and a molecular weight of 340.18 g/mol. Its IUPAC name is 3-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)benzonitrile.

Molecular Properties

Compound Name3-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)benzonitrile
PubChem CID115962521
Molecular FormulaC17H10BrNO2
Molecular Weight340.18 g/mol
Exact Mass338.99
IUPAC Name3-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)benzonitrile
SMILESCc1cc(Br)cc2cc(C(=O)c3cccc(C#N)c3)oc12
InChIInChI=1S/C17H10BrNO2/c1-10-5-14(18)7-13-8-15(21-17(10)13)16(20)12-4-2-3-11(6-12)9-19/h2-8H,1H3
InChIKeyWWXRDZBBKLULML-UHFFFAOYSA-N
XLogP4.61
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-amino-5-bromobenzoyl)benzonitrile
CID 23078646
N-(4-bromo-2-methylphenyl)-3-cyanobenzamide
CID 18777750
2-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-methylamino]-2-methylpropanoic acid
CID 120686289
3-cyano-N-(2,4,6-trimethyl-3-pyridinyl)benzamide
CID 78838350
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
N-[(4-bromothiophen-2-yl)methyl]-3-cyano-N-methylbenzamide
CID 47042133
(4-iodophenyl)-(7-methyl-1-benzofuran-2-yl)methanone
CID 115808386
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-cyanobenzamide
CID 9094383
N-[(2S)-1-(4-bromophenyl)propan-2-yl]-3-cyanobenzamide
CID 51948764
3-cyanobenzoic acid;silver
CID 88821173
N-(6-amino-2,3-dimethylphenyl)-3-cyanobenzamide
CID 43548048
3-cyano-N-(2-methoxy-4,6-dimethylpyrimidin-5-yl)benzamide
CID 122302755

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)benzonitrile?
The IUPAC name of 3-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)benzonitrile (CID 115962521) is 3-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)benzonitrile.
What is the SMILES notation for 3-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)benzonitrile?
The canonical SMILES for 3-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)benzonitrile is Cc1cc(Br)cc2cc(C(=O)c3cccc(C#N)c3)oc12.
What is the InChIKey of 3-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)benzonitrile?
The InChIKey is WWXRDZBBKLULML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrNO2/c1-10-5-14(18)7-13-8-15(21-17(10)13)16(20)12-4-2-3-11(6-12)9-19/h2-8H,1H3.
What are the key properties of 3-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)benzonitrile?
3-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)benzonitrile has a molecular weight of 340.18 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)benzonitrile is sourced from PubChem (CID 115962521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).