5-amino-3-chloro-2-(cyanomethyl)benzonitrile

C9H6ClN3 — CID 171022129

IUPAC5-amino-3-chloro-2-(cyanomethyl)benzonitrile
SMILESN#CCc1c(Cl)cc(N)cc1C#N
InChIInChI=1S/C9H6ClN3/c10-9-4-7(13)3-6(5-12)8(9)1-2-11/h3-4H,1,13H2
InChIKeyDPOXKBZMYCYCLV-UHFFFAOYSA-N
MW191.62 g/mol
LogP1.86
Rot. Bonds1

About 5-amino-3-chloro-2-(cyanomethyl)benzonitrile

5-amino-3-chloro-2-(cyanomethyl)benzonitrile (PubChem CID 171022129) has the molecular formula C9H6ClN3 and a molecular weight of 191.62 g/mol. Its IUPAC name is 5-amino-3-chloro-2-(cyanomethyl)benzonitrile.

Molecular Properties

Compound Name5-amino-3-chloro-2-(cyanomethyl)benzonitrile
PubChem CID171022129
Molecular FormulaC9H6ClN3
Molecular Weight191.62 g/mol
Exact Mass191.03
IUPAC Name5-amino-3-chloro-2-(cyanomethyl)benzonitrile
SMILESN#CCc1c(Cl)cc(N)cc1C#N
InChIInChI=1S/C9H6ClN3/c10-9-4-7(13)3-6(5-12)8(9)1-2-11/h3-4H,1,13H2
InChIKeyDPOXKBZMYCYCLV-UHFFFAOYSA-N
XLogP1.86
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.62
LogP ≤ 51.86
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

5-amino-2-chloro-3-(cyanomethyl)benzonitrile
CID 171021314
4-amino-3-chloro-2-(cyanomethyl)benzonitrile
CID 171021607
5-amino-3-chloro-2-methoxybenzonitrile
CID 131296171
2-(aminomethyl)-5-bromo-3-chlorobenzonitrile
CID 171013590
5-amino-2-bromo-3-(cyanomethyl)benzonitrile
CID 171013238
2-(2,6-dichloro-4-methylphenyl)acetonitrile
CID 119013215
2-acetyl-5-amino-3-chlorobenzonitrile
CID 171018416
6-amino-3-chloro-2-(cyanomethyl)benzonitrile
CID 171021926
4-amino-2-chlorobenzonitrile;ethane
CID 144555120
2-(2-chloro-4,6-difluorophenyl)acetonitrile
CID 119020113
2-(4-amino-6-chloro-1-benzothiophen-5-yl)acetonitrile
CID 130866031
2-(bromomethyl)-3-chloro-5-methoxybenzonitrile
CID 171015694

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-(cyanomethyl)benzonitrile?
The IUPAC name of 5-amino-3-chloro-2-(cyanomethyl)benzonitrile (CID 171022129) is 5-amino-3-chloro-2-(cyanomethyl)benzonitrile.
What is the SMILES notation for 5-amino-3-chloro-2-(cyanomethyl)benzonitrile?
The canonical SMILES for 5-amino-3-chloro-2-(cyanomethyl)benzonitrile is N#CCc1c(Cl)cc(N)cc1C#N.
What is the InChIKey of 5-amino-3-chloro-2-(cyanomethyl)benzonitrile?
The InChIKey is DPOXKBZMYCYCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3/c10-9-4-7(13)3-6(5-12)8(9)1-2-11/h3-4H,1,13H2.
What are the key properties of 5-amino-3-chloro-2-(cyanomethyl)benzonitrile?
5-amino-3-chloro-2-(cyanomethyl)benzonitrile has a molecular weight of 191.62 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-(cyanomethyl)benzonitrile is sourced from PubChem (CID 171022129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).