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

C9H6ClN3 — CID 171021926

IUPAC6-amino-3-chloro-2-(cyanomethyl)benzonitrile
SMILESN#CCc1c(Cl)ccc(N)c1C#N
InChIInChI=1S/C9H6ClN3/c10-8-1-2-9(13)7(5-12)6(8)3-4-11/h1-2H,3,13H2
InChIKeySYXRUBKSZMSNDR-UHFFFAOYSA-N
MW191.62 g/mol
LogP1.86
Rot. Bonds1

About 6-amino-3-chloro-2-(cyanomethyl)benzonitrile

6-amino-3-chloro-2-(cyanomethyl)benzonitrile (PubChem CID 171021926) has the molecular formula C9H6ClN3 and a molecular weight of 191.62 g/mol. Its IUPAC name is 6-amino-3-chloro-2-(cyanomethyl)benzonitrile.

Molecular Properties

Compound Name6-amino-3-chloro-2-(cyanomethyl)benzonitrile
PubChem CID171021926
Molecular FormulaC9H6ClN3
Molecular Weight191.62 g/mol
Exact Mass191.03
IUPAC Name6-amino-3-chloro-2-(cyanomethyl)benzonitrile
SMILESN#CCc1c(Cl)ccc(N)c1C#N
InChIInChI=1S/C9H6ClN3/c10-8-1-2-9(13)7(5-12)6(8)3-4-11/h1-2H,3,13H2
InChIKeySYXRUBKSZMSNDR-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

4-amino-3-chloro-2-(cyanomethyl)benzonitrile
CID 171021607
3-amino-2-(cyanomethyl)-6-methoxybenzonitrile
CID 171013182
2-(4-amino-3-chlorophenyl)acetonitrile
CID 18621878
2-(3-chloro-2,6-difluorophenyl)acetonitrile
CID 2773576
6-amino-2-(2-bromoacetyl)-3-chlorobenzonitrile
CID 171018913
3-amino-2-(cyanomethyl)-6-nitrobenzonitrile
CID 171014437
2-(2-amino-5-chloro-1-benzothiophen-4-yl)acetonitrile
CID 131033901
2-[3,6-dichloro-2-(trifluoromethyl)phenyl]acetonitrile
CID 171009970
5-amino-3-chloro-2-(cyanomethyl)benzonitrile
CID 171022129
2-(3-chloro-2-fluoro-6-hydroxyphenyl)acetonitrile
CID 84769845
2-(3-chloro-6-fluoro-2-iodophenyl)acetonitrile
CID 171004728
2-(2-chloro-6-methylphenyl)acetonitrile
CID 54246120

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-chloro-2-(cyanomethyl)benzonitrile?
The IUPAC name of 6-amino-3-chloro-2-(cyanomethyl)benzonitrile (CID 171021926) is 6-amino-3-chloro-2-(cyanomethyl)benzonitrile.
What is the SMILES notation for 6-amino-3-chloro-2-(cyanomethyl)benzonitrile?
The canonical SMILES for 6-amino-3-chloro-2-(cyanomethyl)benzonitrile is N#CCc1c(Cl)ccc(N)c1C#N.
What is the InChIKey of 6-amino-3-chloro-2-(cyanomethyl)benzonitrile?
The InChIKey is SYXRUBKSZMSNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3/c10-8-1-2-9(13)7(5-12)6(8)3-4-11/h1-2H,3,13H2.
What are the key properties of 6-amino-3-chloro-2-(cyanomethyl)benzonitrile?
6-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 6-amino-3-chloro-2-(cyanomethyl)benzonitrile is sourced from PubChem (CID 171021926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).