2-[(4-bromoanilino)-cyanomethyl]benzonitrile

C15H10BrN3 — CID 107936305

IUPAC2-[(4-bromoanilino)-cyanomethyl]benzonitrile
SMILESN#Cc1ccccc1C(C#N)Nc1ccc(Br)cc1
InChIInChI=1S/C15H10BrN3/c16-12-5-7-13(8-6-12)19-15(10-18)14-4-2-1-3-11(14)9-17/h1-8,15,19H
InChIKeyGFSVYDBIRICDDV-UHFFFAOYSA-N
MW312.17 g/mol
LogP4.00
Rot. Bonds3

About 2-[(4-bromoanilino)-cyanomethyl]benzonitrile

2-[(4-bromoanilino)-cyanomethyl]benzonitrile (PubChem CID 107936305) has the molecular formula C15H10BrN3 and a molecular weight of 312.17 g/mol. Its IUPAC name is 2-[(4-bromoanilino)-cyanomethyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-bromoanilino)-cyanomethyl]benzonitrile
PubChem CID107936305
Molecular FormulaC15H10BrN3
Molecular Weight312.17 g/mol
Exact Mass311.01
IUPAC Name2-[(4-bromoanilino)-cyanomethyl]benzonitrile
SMILESN#Cc1ccccc1C(C#N)Nc1ccc(Br)cc1
InChIInChI=1S/C15H10BrN3/c16-12-5-7-13(8-6-12)19-15(10-18)14-4-2-1-3-11(14)9-17/h1-8,15,19H
InChIKeyGFSVYDBIRICDDV-UHFFFAOYSA-N
XLogP4.00
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[cyano-(3-fluoroanilino)methyl]benzonitrile
CID 107936311
2-(4-bromoanilino)-2-(5-bromo-2-methoxyphenyl)acetonitrile
CID 60988043
2-(4-bromoanilino)-2-(4-fluorophenyl)acetonitrile
CID 54886157
2-(4-bromoanilino)-2-(2-chloro-6-methoxyphenyl)acetonitrile
CID 104816447
4-[[(2-chlorophenyl)-cyanomethyl]amino]benzoic acid
CID 139219939
2-(4-bromoanilino)-2-(3-ethoxyphenyl)acetonitrile
CID 60988045
2-[cyano-[2-(dimethylamino)ethylamino]methyl]benzonitrile
CID 114017997
3-[(3-chloro-4-fluoroanilino)-cyanomethyl]-2-hydroxybenzonitrile
CID 86281410
2-[(2-azidoethylamino)-cyanomethyl]benzonitrile
CID 107936421
2-(3-bromoanilino)-2-(2,3-difluorophenyl)acetonitrile
CID 55234730
2-(difluoromethyl)benzonitrile
CID 57421356
(E)-2-(4-bromoanilino)-4-phenylbut-3-enenitrile
CID 10990618

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromoanilino)-cyanomethyl]benzonitrile?
The IUPAC name of 2-[(4-bromoanilino)-cyanomethyl]benzonitrile (CID 107936305) is 2-[(4-bromoanilino)-cyanomethyl]benzonitrile.
What is the SMILES notation for 2-[(4-bromoanilino)-cyanomethyl]benzonitrile?
The canonical SMILES for 2-[(4-bromoanilino)-cyanomethyl]benzonitrile is N#Cc1ccccc1C(C#N)Nc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromoanilino)-cyanomethyl]benzonitrile?
The InChIKey is GFSVYDBIRICDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3/c16-12-5-7-13(8-6-12)19-15(10-18)14-4-2-1-3-11(14)9-17/h1-8,15,19H.
What are the key properties of 2-[(4-bromoanilino)-cyanomethyl]benzonitrile?
2-[(4-bromoanilino)-cyanomethyl]benzonitrile has a molecular weight of 312.17 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromoanilino)-cyanomethyl]benzonitrile is sourced from PubChem (CID 107936305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).