2-amino-4-methylbenzonitrile

C8H8N2 — CID 2801276

IUPAC2-amino-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(N)c1
InChIInChI=1S/C8H8N2/c1-6-2-3-7(5-9)8(10)4-6/h2-4H,10H2,1H3
InChIKeyLGNVAEIITHYWCG-UHFFFAOYSA-N
MW132.17 g/mol
LogP1.45
Rot. Bonds

About 2-amino-4-methylbenzonitrile

2-amino-4-methylbenzonitrile (PubChem CID 2801276) has the molecular formula C8H8N2 and a molecular weight of 132.17 g/mol. Its IUPAC name is 2-amino-4-methylbenzonitrile.

Molecular Properties

Compound Name2-amino-4-methylbenzonitrile
PubChem CID2801276
Molecular FormulaC8H8N2
Molecular Weight132.17 g/mol
Exact Mass132.07
IUPAC Name2-amino-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(N)c1
InChIInChI=1S/C8H8N2/c1-6-2-3-7(5-9)8(10)4-6/h2-4H,10H2,1H3
InChIKeyLGNVAEIITHYWCG-UHFFFAOYSA-N
XLogP1.45
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.17
LogP ≤ 51.45
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 2-amino-4-methylbenzonitrile?
The IUPAC name of 2-amino-4-methylbenzonitrile (CID 2801276) is 2-amino-4-methylbenzonitrile.
What is the SMILES notation for 2-amino-4-methylbenzonitrile?
The canonical SMILES for 2-amino-4-methylbenzonitrile is Cc1ccc(C#N)c(N)c1.
What is the InChIKey of 2-amino-4-methylbenzonitrile?
The InChIKey is LGNVAEIITHYWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2/c1-6-2-3-7(5-9)8(10)4-6/h2-4H,10H2,1H3.
What are the key properties of 2-amino-4-methylbenzonitrile?
2-amino-4-methylbenzonitrile has a molecular weight of 132.17 g/mol, XLogP of 1.45, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylbenzonitrile is sourced from PubChem (CID 2801276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).