2-chloro-6-(2H-tetrazol-5-ylmethylamino)benzonitrile

C9H7ClN6 — CID 62502767

IUPAC2-chloro-6-(2H-tetrazol-5-ylmethylamino)benzonitrile
SMILESN#Cc1c(Cl)cccc1NCc1nn[nH]n1
InChIInChI=1S/C9H7ClN6/c10-7-2-1-3-8(6(7)4-11)12-5-9-13-15-16-14-9/h1-3,12H,5H2,(H,13,14,15,16)
InChIKeyDOKCUXUNUZPRHN-UHFFFAOYSA-N
MW234.65 g/mol
LogP1.34
Rot. Bonds3

About 2-chloro-6-(2H-tetrazol-5-ylmethylamino)benzonitrile

2-chloro-6-(2H-tetrazol-5-ylmethylamino)benzonitrile (PubChem CID 62502767) has the molecular formula C9H7ClN6 and a molecular weight of 234.65 g/mol. Its IUPAC name is 2-chloro-6-(2H-tetrazol-5-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name2-chloro-6-(2H-tetrazol-5-ylmethylamino)benzonitrile
PubChem CID62502767
Molecular FormulaC9H7ClN6
Molecular Weight234.65 g/mol
Exact Mass234.04
IUPAC Name2-chloro-6-(2H-tetrazol-5-ylmethylamino)benzonitrile
SMILESN#Cc1c(Cl)cccc1NCc1nn[nH]n1
InChIInChI=1S/C9H7ClN6/c10-7-2-1-3-8(6(7)4-11)12-5-9-13-15-16-14-9/h1-3,12H,5H2,(H,13,14,15,16)
InChIKeyDOKCUXUNUZPRHN-UHFFFAOYSA-N
XLogP1.34
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.65
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-chloro-6-(2H-tetrazol-5-ylmethylamino)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2H-tetrazol-5-ylmethylamino)benzonitrile?
The IUPAC name of 2-chloro-6-(2H-tetrazol-5-ylmethylamino)benzonitrile (CID 62502767) is 2-chloro-6-(2H-tetrazol-5-ylmethylamino)benzonitrile.
What is the SMILES notation for 2-chloro-6-(2H-tetrazol-5-ylmethylamino)benzonitrile?
The canonical SMILES for 2-chloro-6-(2H-tetrazol-5-ylmethylamino)benzonitrile is N#Cc1c(Cl)cccc1NCc1nn[nH]n1.
What is the InChIKey of 2-chloro-6-(2H-tetrazol-5-ylmethylamino)benzonitrile?
The InChIKey is DOKCUXUNUZPRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN6/c10-7-2-1-3-8(6(7)4-11)12-5-9-13-15-16-14-9/h1-3,12H,5H2,(H,13,14,15,16).
What are the key properties of 2-chloro-6-(2H-tetrazol-5-ylmethylamino)benzonitrile?
2-chloro-6-(2H-tetrazol-5-ylmethylamino)benzonitrile has a molecular weight of 234.65 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2H-tetrazol-5-ylmethylamino)benzonitrile is sourced from PubChem (CID 62502767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).