2-amino-N-(3,4-dicyanophenyl)-3-methylbenzamide

C16H12N4O — CID 107786827

IUPAC2-amino-N-(3,4-dicyanophenyl)-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(C#N)c(C#N)c2)c1N
InChIInChI=1S/C16H12N4O/c1-10-3-2-4-14(15(10)19)16(21)20-13-6-5-11(8-17)12(7-13)9-18/h2-7H,19H2,1H3,(H,20,21)
InChIKeyPEHVKNUSXUSWGM-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.57
Rot. Bonds2

About 2-amino-N-(3,4-dicyanophenyl)-3-methylbenzamide

2-amino-N-(3,4-dicyanophenyl)-3-methylbenzamide (PubChem CID 107786827) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-amino-N-(3,4-dicyanophenyl)-3-methylbenzamide.

Molecular Properties

Compound Name2-amino-N-(3,4-dicyanophenyl)-3-methylbenzamide
PubChem CID107786827
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC Name2-amino-N-(3,4-dicyanophenyl)-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(C#N)c(C#N)c2)c1N
InChIInChI=1S/C16H12N4O/c1-10-3-2-4-14(15(10)19)16(21)20-13-6-5-11(8-17)12(7-13)9-18/h2-7H,19H2,1H3,(H,20,21)
InChIKeyPEHVKNUSXUSWGM-UHFFFAOYSA-N
XLogP2.57
TPSA102.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-(3,4-dicyanophenyl)-2-methylbenzamide
CID 107786844
2-amino-N-(5-chloro-2-cyanophenyl)-3-methylbenzamide
CID 64914385
2-amino-N-(3-hydroxy-4-methylphenyl)-3-methylbenzamide
CID 107699257
N-(3,4-dicyanophenyl)-4-methylthiophene-3-carboxamide
CID 103944405
N-(3,4-dicyanophenyl)-2-(methylamino)benzamide
CID 107791441
N-(3,4-dicyanophenyl)-2-methyl-5-sulfanylbenzamide
CID 107794528
2-amino-N-(3-fluoro-4-methoxyphenyl)-3-methylbenzamide
CID 43380395
3-chloro-N-(3,4-dicyanophenyl)-2-fluorobenzamide
CID 103774874
3-bromo-2-chloro-N-(3,4-dicyanophenyl)benzamide
CID 103990852
2-amino-5-chloro-N-(3,4-dicyanophenyl)benzamide
CID 107786836
N-(3,4-dicyanophenyl)acetamide
CID 12938829
2-amino-3-methyl-N-(4-sulfamoylphenyl)benzamide
CID 28554911

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3,4-dicyanophenyl)-3-methylbenzamide?
The IUPAC name of 2-amino-N-(3,4-dicyanophenyl)-3-methylbenzamide (CID 107786827) is 2-amino-N-(3,4-dicyanophenyl)-3-methylbenzamide.
What is the SMILES notation for 2-amino-N-(3,4-dicyanophenyl)-3-methylbenzamide?
The canonical SMILES for 2-amino-N-(3,4-dicyanophenyl)-3-methylbenzamide is Cc1cccc(C(=O)Nc2ccc(C#N)c(C#N)c2)c1N.
What is the InChIKey of 2-amino-N-(3,4-dicyanophenyl)-3-methylbenzamide?
The InChIKey is PEHVKNUSXUSWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O/c1-10-3-2-4-14(15(10)19)16(21)20-13-6-5-11(8-17)12(7-13)9-18/h2-7H,19H2,1H3,(H,20,21).
What are the key properties of 2-amino-N-(3,4-dicyanophenyl)-3-methylbenzamide?
2-amino-N-(3,4-dicyanophenyl)-3-methylbenzamide has a molecular weight of 276.30 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3,4-dicyanophenyl)-3-methylbenzamide is sourced from PubChem (CID 107786827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).