2-amino-4-bromo-5-(cyanomethyl)benzonitrile

C9H6BrN3 — CID 171012916

IUPAC2-amino-4-bromo-5-(cyanomethyl)benzonitrile
SMILESN#CCc1cc(C#N)c(N)cc1Br
InChIInChI=1S/C9H6BrN3/c10-8-4-9(13)7(5-12)3-6(8)1-2-11/h3-4H,1,13H2
InChIKeyANFJYBWIHGRRMU-UHFFFAOYSA-N
MW236.07 g/mol
LogP1.97
Rot. Bonds1

About 2-amino-4-bromo-5-(cyanomethyl)benzonitrile

2-amino-4-bromo-5-(cyanomethyl)benzonitrile (PubChem CID 171012916) has the molecular formula C9H6BrN3 and a molecular weight of 236.07 g/mol. Its IUPAC name is 2-amino-4-bromo-5-(cyanomethyl)benzonitrile.

Molecular Properties

Compound Name2-amino-4-bromo-5-(cyanomethyl)benzonitrile
PubChem CID171012916
Molecular FormulaC9H6BrN3
Molecular Weight236.07 g/mol
Exact Mass234.97
IUPAC Name2-amino-4-bromo-5-(cyanomethyl)benzonitrile
SMILESN#CCc1cc(C#N)c(N)cc1Br
InChIInChI=1S/C9H6BrN3/c10-8-4-9(13)7(5-12)3-6(8)1-2-11/h3-4H,1,13H2
InChIKeyANFJYBWIHGRRMU-UHFFFAOYSA-N
XLogP1.97
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.07
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-amino-2-bromo-5-methylphenyl)acetonitrile
CID 131271639
2-(4-amino-2-bromo-5-cyanophenyl)acetic acid
CID 171013042
5-amino-2-bromo-3-(cyanomethyl)benzonitrile
CID 171013238
2-amino-4,5-diethylbenzonitrile
CID 91354331
5-amino-2-chloro-3-(cyanomethyl)benzonitrile
CID 171021314
4-amino-2-bromo-5-(methylamino)benzonitrile
CID 66685238
2-(2-bromo-5-fluoro-4-methylphenyl)acetonitrile
CID 131628332
2-(2-bromo-5-chloro-4-methylphenyl)acetonitrile
CID 131590778
4-amino-2-bromo-5-chlorobenzonitrile
CID 166522473
2,3-dibromo-5-(cyanomethyl)benzonitrile
CID 171007952
2-(2-bromo-5-methylphenyl)acetonitrile
CID 59396519
5-amino-3-(bromomethyl)-1-benzothiophene-6-carbonitrile
CID 130961310

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-5-(cyanomethyl)benzonitrile?
The IUPAC name of 2-amino-4-bromo-5-(cyanomethyl)benzonitrile (CID 171012916) is 2-amino-4-bromo-5-(cyanomethyl)benzonitrile.
What is the SMILES notation for 2-amino-4-bromo-5-(cyanomethyl)benzonitrile?
The canonical SMILES for 2-amino-4-bromo-5-(cyanomethyl)benzonitrile is N#CCc1cc(C#N)c(N)cc1Br.
What is the InChIKey of 2-amino-4-bromo-5-(cyanomethyl)benzonitrile?
The InChIKey is ANFJYBWIHGRRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN3/c10-8-4-9(13)7(5-12)3-6(8)1-2-11/h3-4H,1,13H2.
What are the key properties of 2-amino-4-bromo-5-(cyanomethyl)benzonitrile?
2-amino-4-bromo-5-(cyanomethyl)benzonitrile has a molecular weight of 236.07 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-5-(cyanomethyl)benzonitrile is sourced from PubChem (CID 171012916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).