4-amino-3-chlorobenzonitrile

C7H5ClN2 — CID 519896

IUPAC4-amino-3-chlorobenzonitrile
SMILESN#Cc1ccc(N)c(Cl)c1
InChIInChI=1S/C7H5ClN2/c8-6-3-5(4-9)1-2-7(6)10/h1-3H,10H2
InChIKeyOREVCMGFYSUYPX-UHFFFAOYSA-N
MW152.58 g/mol
LogP1.79
Rot. Bonds

About 4-amino-3-chlorobenzonitrile

4-amino-3-chlorobenzonitrile (PubChem CID 519896) has the molecular formula C7H5ClN2 and a molecular weight of 152.58 g/mol. Its IUPAC name is 4-amino-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-amino-3-chlorobenzonitrile
PubChem CID519896
Molecular FormulaC7H5ClN2
Molecular Weight152.58 g/mol
Exact Mass152.01
IUPAC Name4-amino-3-chlorobenzonitrile
SMILESN#Cc1ccc(N)c(Cl)c1
InChIInChI=1S/C7H5ClN2/c8-6-3-5(4-9)1-2-7(6)10/h1-3H,10H2
InChIKeyOREVCMGFYSUYPX-UHFFFAOYSA-N
XLogP1.79
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.58
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chlorobenzonitrile?
The IUPAC name of 4-amino-3-chlorobenzonitrile (CID 519896) is 4-amino-3-chlorobenzonitrile.
What is the SMILES notation for 4-amino-3-chlorobenzonitrile?
The canonical SMILES for 4-amino-3-chlorobenzonitrile is N#Cc1ccc(N)c(Cl)c1.
What is the InChIKey of 4-amino-3-chlorobenzonitrile?
The InChIKey is OREVCMGFYSUYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN2/c8-6-3-5(4-9)1-2-7(6)10/h1-3H,10H2.
What are the key properties of 4-amino-3-chlorobenzonitrile?
4-amino-3-chlorobenzonitrile has a molecular weight of 152.58 g/mol, XLogP of 1.79, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chlorobenzonitrile is sourced from PubChem (CID 519896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).