2,5-diamino-4-chlorobenzonitrile

C7H6ClN3 — CID 171016548

IUPAC2,5-diamino-4-chlorobenzonitrile
SMILESN#Cc1cc(N)c(Cl)cc1N
InChIInChI=1S/C7H6ClN3/c8-5-2-6(10)4(3-9)1-7(5)11/h1-2H,10-11H2
InChIKeyASFJFNLEKSKLOI-UHFFFAOYSA-N
MW167.60 g/mol
LogP1.38
Rot. Bonds

About 2,5-diamino-4-chlorobenzonitrile

2,5-diamino-4-chlorobenzonitrile (PubChem CID 171016548) has the molecular formula C7H6ClN3 and a molecular weight of 167.60 g/mol. Its IUPAC name is 2,5-diamino-4-chlorobenzonitrile.

Molecular Properties

Compound Name2,5-diamino-4-chlorobenzonitrile
PubChem CID171016548
Molecular FormulaC7H6ClN3
Molecular Weight167.60 g/mol
Exact Mass167.03
IUPAC Name2,5-diamino-4-chlorobenzonitrile
SMILESN#Cc1cc(N)c(Cl)cc1N
InChIInChI=1S/C7H6ClN3/c8-5-2-6(10)4(3-9)1-7(5)11/h1-2H,10-11H2
InChIKeyASFJFNLEKSKLOI-UHFFFAOYSA-N
XLogP1.38
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.60
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-bromo-5-chlorobenzonitrile
CID 166522473
2-amino-4-chloro-5-methoxybenzonitrile
CID 130139412
2-(4-amino-5-chloro-2-cyanophenyl)acetic acid
CID 171021426
4-amino-5-chloro-2-(trifluoromethyl)benzonitrile
CID 16756856
5-amino-4-chloro-2-cyanobenzoic acid
CID 171018667
2-amino-5-chloro-4-propan-2-yloxybenzonitrile
CID 20506444
4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzonitrile
CID 86222791
5-amino-2-chloro-1-benzothiophene-6-carbonitrile
CID 131033920
2-amino-5-chloro-4-(2,2,2-trifluoroethylsulfanyl)benzonitrile
CID 23653073
2-amino-4,5-diethylbenzonitrile
CID 91354331
4-amino-2-chloro-5-(2-chloroacetyl)benzonitrile
CID 171017962
2,4-diamino-5-methoxybenzonitrile
CID 171011985

Frequently Asked Questions

What is the IUPAC name of 2,5-diamino-4-chlorobenzonitrile?
The IUPAC name of 2,5-diamino-4-chlorobenzonitrile (CID 171016548) is 2,5-diamino-4-chlorobenzonitrile.
What is the SMILES notation for 2,5-diamino-4-chlorobenzonitrile?
The canonical SMILES for 2,5-diamino-4-chlorobenzonitrile is N#Cc1cc(N)c(Cl)cc1N.
What is the InChIKey of 2,5-diamino-4-chlorobenzonitrile?
The InChIKey is ASFJFNLEKSKLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN3/c8-5-2-6(10)4(3-9)1-7(5)11/h1-2H,10-11H2.
What are the key properties of 2,5-diamino-4-chlorobenzonitrile?
2,5-diamino-4-chlorobenzonitrile has a molecular weight of 167.60 g/mol, XLogP of 1.38, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-4-chlorobenzonitrile is sourced from PubChem (CID 171016548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).