3-aminobenzonitrile

C7H6N2 — CID 16702

IUPAC3-aminobenzonitrile
SMILESN#Cc1cccc(N)c1
InChIInChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2
InChIKeyNJXPYZHXZZCTNI-UHFFFAOYSA-N
MW118.14 g/mol
LogP1.14
Rot. Bonds

About 3-aminobenzonitrile

3-aminobenzonitrile (PubChem CID 16702) has the molecular formula C7H6N2 and a molecular weight of 118.14 g/mol. Its IUPAC name is 3-aminobenzonitrile.

Molecular Properties

Compound Name3-aminobenzonitrile
PubChem CID16702
Molecular FormulaC7H6N2
Molecular Weight118.14 g/mol
Exact Mass118.05
IUPAC Name3-aminobenzonitrile
SMILESN#Cc1cccc(N)c1
InChIInChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2
InChIKeyNJXPYZHXZZCTNI-UHFFFAOYSA-N
XLogP1.14
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.14
LogP ≤ 51.14
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 3-aminobenzonitrile?
The IUPAC name of 3-aminobenzonitrile (CID 16702) is 3-aminobenzonitrile.
What is the SMILES notation for 3-aminobenzonitrile?
The canonical SMILES for 3-aminobenzonitrile is N#Cc1cccc(N)c1.
What is the InChIKey of 3-aminobenzonitrile?
The InChIKey is NJXPYZHXZZCTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2.
What are the key properties of 3-aminobenzonitrile?
3-aminobenzonitrile has a molecular weight of 118.14 g/mol, XLogP of 1.14, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobenzonitrile is sourced from PubChem (CID 16702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).