4-amino-2,5-dimethylbenzonitrile

C9H10N2 — CID 18470876

IUPAC4-amino-2,5-dimethylbenzonitrile
SMILESCc1cc(C#N)c(C)cc1N
InChIInChI=1S/C9H10N2/c1-6-4-9(11)7(2)3-8(6)5-10/h3-4H,11H2,1-2H3
InChIKeyYVVXDBACUPMBDH-UHFFFAOYSA-N
MW146.19 g/mol
LogP1.76
Rot. Bonds

About 4-amino-2,5-dimethylbenzonitrile

4-amino-2,5-dimethylbenzonitrile (PubChem CID 18470876) has the molecular formula C9H10N2 and a molecular weight of 146.19 g/mol. Its IUPAC name is 4-amino-2,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-amino-2,5-dimethylbenzonitrile
PubChem CID18470876
Molecular FormulaC9H10N2
Molecular Weight146.19 g/mol
Exact Mass146.08
IUPAC Name4-amino-2,5-dimethylbenzonitrile
SMILESCc1cc(C#N)c(C)cc1N
InChIInChI=1S/C9H10N2/c1-6-4-9(11)7(2)3-8(6)5-10/h3-4H,11H2,1-2H3
InChIKeyYVVXDBACUPMBDH-UHFFFAOYSA-N
XLogP1.76
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 51.76
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-2,5-dimethylbenzonitrile?
The IUPAC name of 4-amino-2,5-dimethylbenzonitrile (CID 18470876) is 4-amino-2,5-dimethylbenzonitrile.
What is the SMILES notation for 4-amino-2,5-dimethylbenzonitrile?
The canonical SMILES for 4-amino-2,5-dimethylbenzonitrile is Cc1cc(C#N)c(C)cc1N.
What is the InChIKey of 4-amino-2,5-dimethylbenzonitrile?
The InChIKey is YVVXDBACUPMBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2/c1-6-4-9(11)7(2)3-8(6)5-10/h3-4H,11H2,1-2H3.
What are the key properties of 4-amino-2,5-dimethylbenzonitrile?
4-amino-2,5-dimethylbenzonitrile has a molecular weight of 146.19 g/mol, XLogP of 1.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,5-dimethylbenzonitrile is sourced from PubChem (CID 18470876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).