4-aminobenzonitrile

C7H6N2 — CID 13396

IUPAC4-aminobenzonitrile
SMILESN#Cc1ccc(N)cc1
InChIInChI=1S/C7H6N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,9H2
InChIKeyYBAZINRZQSAIAY-UHFFFAOYSA-N
MW118.14 g/mol
LogP1.14
Rot. Bonds

About 4-aminobenzonitrile

4-aminobenzonitrile (PubChem CID 13396) has the molecular formula C7H6N2 and a molecular weight of 118.14 g/mol. Its IUPAC name is 4-aminobenzonitrile.

Molecular Properties

Compound Name4-aminobenzonitrile
PubChem CID13396
Molecular FormulaC7H6N2
Molecular Weight118.14 g/mol
Exact Mass118.05
IUPAC Name4-aminobenzonitrile
SMILESN#Cc1ccc(N)cc1
InChIInChI=1S/C7H6N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,9H2
InChIKeyYBAZINRZQSAIAY-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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Related Compounds

O-Toluidine
CID 7242
4,4-Diaminodiphenylmethane
CID 7577
2,4-Diaminotoluene
CID 7261
p-Toluidine
CID 7813
Benzidine
CID 7111
3,4-Diaminotoluene
CID 10332
m-Toluidine
CID 7934
4-Isopropylaniline
CID 7464
4-(Trifluoromethyl)aniline
CID 9964
Benzenamine, 4-methyl-, hydrochloride (1:1)
CID 10891
2-Aminobenzonitrile
CID 72913
4-Ethylaniline
CID 11504

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzonitrile?
The IUPAC name of 4-aminobenzonitrile (CID 13396) is 4-aminobenzonitrile.
What is the SMILES notation for 4-aminobenzonitrile?
The canonical SMILES for 4-aminobenzonitrile is N#Cc1ccc(N)cc1.
What is the InChIKey of 4-aminobenzonitrile?
The InChIKey is YBAZINRZQSAIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,9H2.
What are the key properties of 4-aminobenzonitrile?
4-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 4-aminobenzonitrile is sourced from PubChem (CID 13396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).