4-amino-3,5-dimethylbenzamide;prop-2-enenitrile

C12H15N3O — CID 175401876

IUPAC4-amino-3,5-dimethylbenzamide;prop-2-enenitrile
SMILESC=CC#N.Cc1cc(C(N)=O)cc(C)c1N
InChIInChI=1S/C9H12N2O.C3H3N/c1-5-3-7(9(11)12)4-6(2)8(5)10;1-2-3-4/h3-4H,10H2,1-2H3,(H2,11,12);2H,1H2
InChIKeyHJQCPFMQWJQLHV-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.68
Rot. Bonds1

About 4-amino-3,5-dimethylbenzamide;prop-2-enenitrile

4-amino-3,5-dimethylbenzamide;prop-2-enenitrile (PubChem CID 175401876) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-amino-3,5-dimethylbenzamide;prop-2-enenitrile.

Molecular Properties

Compound Name4-amino-3,5-dimethylbenzamide;prop-2-enenitrile
PubChem CID175401876
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name4-amino-3,5-dimethylbenzamide;prop-2-enenitrile
SMILESC=CC#N.Cc1cc(C(N)=O)cc(C)c1N
InChIInChI=1S/C9H12N2O.C3H3N/c1-5-3-7(9(11)12)4-6(2)8(5)10;1-2-3-4/h3-4H,10H2,1-2H3,(H2,11,12);2H,1H2
InChIKeyHJQCPFMQWJQLHV-UHFFFAOYSA-N
XLogP1.68
TPSA92.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5-dimethylbenzamide;prop-2-enenitrile?
The IUPAC name of 4-amino-3,5-dimethylbenzamide;prop-2-enenitrile (CID 175401876) is 4-amino-3,5-dimethylbenzamide;prop-2-enenitrile.
What is the SMILES notation for 4-amino-3,5-dimethylbenzamide;prop-2-enenitrile?
The canonical SMILES for 4-amino-3,5-dimethylbenzamide;prop-2-enenitrile is C=CC#N.Cc1cc(C(N)=O)cc(C)c1N.
What is the InChIKey of 4-amino-3,5-dimethylbenzamide;prop-2-enenitrile?
The InChIKey is HJQCPFMQWJQLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O.C3H3N/c1-5-3-7(9(11)12)4-6(2)8(5)10;1-2-3-4/h3-4H,10H2,1-2H3,(H2,11,12);2H,1H2.
What are the key properties of 4-amino-3,5-dimethylbenzamide;prop-2-enenitrile?
4-amino-3,5-dimethylbenzamide;prop-2-enenitrile has a molecular weight of 217.27 g/mol, XLogP of 1.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5-dimethylbenzamide;prop-2-enenitrile is sourced from PubChem (CID 175401876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).