5-amino-2,4-dimethylbenzonitrile

C9H10N2 — CID 55290114

IUPAC5-amino-2,4-dimethylbenzonitrile
SMILESCc1cc(C)c(C#N)cc1N
InChIInChI=1S/C9H10N2/c1-6-3-7(2)9(11)4-8(6)5-10/h3-4H,11H2,1-2H3
InChIKeyHZFCDUZHYMJUMQ-UHFFFAOYSA-N
MW146.19 g/mol
LogP1.76
Rot. Bonds

About 5-amino-2,4-dimethylbenzonitrile

5-amino-2,4-dimethylbenzonitrile (PubChem CID 55290114) has the molecular formula C9H10N2 and a molecular weight of 146.19 g/mol. Its IUPAC name is 5-amino-2,4-dimethylbenzonitrile.

Molecular Properties

Compound Name5-amino-2,4-dimethylbenzonitrile
PubChem CID55290114
Molecular FormulaC9H10N2
Molecular Weight146.19 g/mol
Exact Mass146.08
IUPAC Name5-amino-2,4-dimethylbenzonitrile
SMILESCc1cc(C)c(C#N)cc1N
InChIInChI=1S/C9H10N2/c1-6-3-7(2)9(11)4-8(6)5-10/h3-4H,11H2,1-2H3
InChIKeyHZFCDUZHYMJUMQ-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 5-amino-2,4-dimethylbenzonitrile?
The IUPAC name of 5-amino-2,4-dimethylbenzonitrile (CID 55290114) is 5-amino-2,4-dimethylbenzonitrile.
What is the SMILES notation for 5-amino-2,4-dimethylbenzonitrile?
The canonical SMILES for 5-amino-2,4-dimethylbenzonitrile is Cc1cc(C)c(C#N)cc1N.
What is the InChIKey of 5-amino-2,4-dimethylbenzonitrile?
The InChIKey is HZFCDUZHYMJUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2/c1-6-3-7(2)9(11)4-8(6)5-10/h3-4H,11H2,1-2H3.
What are the key properties of 5-amino-2,4-dimethylbenzonitrile?
5-amino-2,4-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 5-amino-2,4-dimethylbenzonitrile is sourced from PubChem (CID 55290114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).