3-[(2-bromoanilino)-cyanomethyl]benzonitrile

C15H10BrN3 — CID 54886944

IUPAC3-[(2-bromoanilino)-cyanomethyl]benzonitrile
SMILESN#Cc1cccc(C(C#N)Nc2ccccc2Br)c1
InChIInChI=1S/C15H10BrN3/c16-13-6-1-2-7-14(13)19-15(10-18)12-5-3-4-11(8-12)9-17/h1-8,15,19H
InChIKeyXPWPAAUNHVQTDO-UHFFFAOYSA-N
MW312.17 g/mol
LogP4.00
Rot. Bonds3

About 3-[(2-bromoanilino)-cyanomethyl]benzonitrile

3-[(2-bromoanilino)-cyanomethyl]benzonitrile (PubChem CID 54886944) has the molecular formula C15H10BrN3 and a molecular weight of 312.17 g/mol. Its IUPAC name is 3-[(2-bromoanilino)-cyanomethyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-bromoanilino)-cyanomethyl]benzonitrile
PubChem CID54886944
Molecular FormulaC15H10BrN3
Molecular Weight312.17 g/mol
Exact Mass311.01
IUPAC Name3-[(2-bromoanilino)-cyanomethyl]benzonitrile
SMILESN#Cc1cccc(C(C#N)Nc2ccccc2Br)c1
InChIInChI=1S/C15H10BrN3/c16-13-6-1-2-7-14(13)19-15(10-18)12-5-3-4-11(8-12)9-17/h1-8,15,19H
InChIKeyXPWPAAUNHVQTDO-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-(2-bromoanilino)-2-(3-fluorophenyl)acetonitrile
CID 54887451
2-(2-bromoanilino)-2-(3-propan-2-yloxyphenyl)acetonitrile
CID 61210570
2-(2-bromoanilino)-2-(4-bromo-3-fluorophenyl)acetonitrile
CID 81436975
2-(2-bromoanilino)-2-(3-propoxyphenyl)acetonitrile
CID 62496139
2-(2-bromoanilino)-2-(3-hydroxy-4-methoxyphenyl)acetonitrile
CID 61006456
2-(2-bromoanilino)-2-(6-methyl-3-pyridinyl)acetonitrile
CID 113457122
3-[cyano-(4-methoxyanilino)methyl]benzonitrile
CID 60987197
4-[1-(2-bromoanilino)ethyl]benzonitrile
CID 43194470
2-(2-bromoanilino)-2-(1-methylpyrazol-4-yl)acetonitrile
CID 54887453
3-[cyano-(prop-2-ynylamino)methyl]benzonitrile
CID 62354501
3-[bromo-(3-cyanophenyl)methyl]benzonitrile
CID 22767699
3-[1-(2-bromo-6-fluoroanilino)ethyl]benzonitrile
CID 107598019

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromoanilino)-cyanomethyl]benzonitrile?
The IUPAC name of 3-[(2-bromoanilino)-cyanomethyl]benzonitrile (CID 54886944) is 3-[(2-bromoanilino)-cyanomethyl]benzonitrile.
What is the SMILES notation for 3-[(2-bromoanilino)-cyanomethyl]benzonitrile?
The canonical SMILES for 3-[(2-bromoanilino)-cyanomethyl]benzonitrile is N#Cc1cccc(C(C#N)Nc2ccccc2Br)c1.
What is the InChIKey of 3-[(2-bromoanilino)-cyanomethyl]benzonitrile?
The InChIKey is XPWPAAUNHVQTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3/c16-13-6-1-2-7-14(13)19-15(10-18)12-5-3-4-11(8-12)9-17/h1-8,15,19H.
What are the key properties of 3-[(2-bromoanilino)-cyanomethyl]benzonitrile?
3-[(2-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 3-[(2-bromoanilino)-cyanomethyl]benzonitrile is sourced from PubChem (CID 54886944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).