3-(2-amino-5-bromobenzoyl)benzonitrile

C14H9BrN2O — CID 23078646

IUPAC3-(2-amino-5-bromobenzoyl)benzonitrile
SMILESN#Cc1cccc(C(=O)c2cc(Br)ccc2N)c1
InChIInChI=1S/C14H9BrN2O/c15-11-4-5-13(17)12(7-11)14(18)10-3-1-2-9(6-10)8-16/h1-7H,17H2
InChIKeyVCVRPOBMSHLXKT-UHFFFAOYSA-N
MW301.14 g/mol
LogP3.13
Rot. Bonds2

About 3-(2-amino-5-bromobenzoyl)benzonitrile

3-(2-amino-5-bromobenzoyl)benzonitrile (PubChem CID 23078646) has the molecular formula C14H9BrN2O and a molecular weight of 301.14 g/mol. Its IUPAC name is 3-(2-amino-5-bromobenzoyl)benzonitrile.

Molecular Properties

Compound Name3-(2-amino-5-bromobenzoyl)benzonitrile
PubChem CID23078646
Molecular FormulaC14H9BrN2O
Molecular Weight301.14 g/mol
Exact Mass299.99
IUPAC Name3-(2-amino-5-bromobenzoyl)benzonitrile
SMILESN#Cc1cccc(C(=O)c2cc(Br)ccc2N)c1
InChIInChI=1S/C14H9BrN2O/c15-11-4-5-13(17)12(7-11)14(18)10-3-1-2-9(6-10)8-16/h1-7H,17H2
InChIKeyVCVRPOBMSHLXKT-UHFFFAOYSA-N
XLogP3.13
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)benzonitrile
CID 115962521
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
2-amino-4-bromo-N-(3-cyanophenyl)-N-methylbenzamide
CID 79723280
(2-amino-4-bromophenyl)-(3-chlorophenyl)methanone
CID 116591876
(2-amino-4-bromophenyl)-(3-fluorophenyl)methanone
CID 116591874
N-(4-bromo-2-methylphenyl)-3-cyanobenzamide
CID 18777750
3-cyanobenzoic acid;silver
CID 88821173
3-amino-5-bromo-N-(3-cyanophenyl)-N,2-dimethylbenzamide
CID 107872715
3-[2-amino-4-[tert-butyl(diphenyl)silyl]oxy-5-methoxybenzoyl]benzonitrile
CID 69154851
1-(2-amino-4-bromophenyl)-3-(3-cyanophenyl)urea
CID 43132937
(2-amino-5-bromophenyl)-(3,5-dinitrophenyl)methanone
CID 4710857
3-benzoyl-4-bromobenzonitrile
CID 91883965

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-bromobenzoyl)benzonitrile?
The IUPAC name of 3-(2-amino-5-bromobenzoyl)benzonitrile (CID 23078646) is 3-(2-amino-5-bromobenzoyl)benzonitrile.
What is the SMILES notation for 3-(2-amino-5-bromobenzoyl)benzonitrile?
The canonical SMILES for 3-(2-amino-5-bromobenzoyl)benzonitrile is N#Cc1cccc(C(=O)c2cc(Br)ccc2N)c1.
What is the InChIKey of 3-(2-amino-5-bromobenzoyl)benzonitrile?
The InChIKey is VCVRPOBMSHLXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2O/c15-11-4-5-13(17)12(7-11)14(18)10-3-1-2-9(6-10)8-16/h1-7H,17H2.
What are the key properties of 3-(2-amino-5-bromobenzoyl)benzonitrile?
3-(2-amino-5-bromobenzoyl)benzonitrile has a molecular weight of 301.14 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-bromobenzoyl)benzonitrile is sourced from PubChem (CID 23078646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).