N-methyl-4-(1,2,2-tricyanoethenylamino)benzamide

C13H9N5O — CID 168610772

IUPACN-methyl-4-(1,2,2-tricyanoethenylamino)benzamide
SMILESCNC(=O)c1ccc(NC(C#N)=C(C#N)C#N)cc1
InChIInChI=1S/C13H9N5O/c1-17-13(19)9-2-4-11(5-3-9)18-12(8-16)10(6-14)7-15/h2-5,18H,1H3,(H,17,19)
InChIKeyHZGZJECGQBYBJY-UHFFFAOYSA-N
MW251.25 g/mol
LogP1.28
Rot. Bonds3

About N-methyl-4-(1,2,2-tricyanoethenylamino)benzamide

N-methyl-4-(1,2,2-tricyanoethenylamino)benzamide (PubChem CID 168610772) has the molecular formula C13H9N5O and a molecular weight of 251.25 g/mol. Its IUPAC name is N-methyl-4-(1,2,2-tricyanoethenylamino)benzamide.

Molecular Properties

Compound NameN-methyl-4-(1,2,2-tricyanoethenylamino)benzamide
PubChem CID168610772
Molecular FormulaC13H9N5O
Molecular Weight251.25 g/mol
Exact Mass251.08
IUPAC NameN-methyl-4-(1,2,2-tricyanoethenylamino)benzamide
SMILESCNC(=O)c1ccc(NC(C#N)=C(C#N)C#N)cc1
InChIInChI=1S/C13H9N5O/c1-17-13(19)9-2-4-11(5-3-9)18-12(8-16)10(6-14)7-15/h2-5,18H,1H3,(H,17,19)
InChIKeyHZGZJECGQBYBJY-UHFFFAOYSA-N
XLogP1.28
TPSA112.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-cyanoacetyl)amino]-N-methylbenzamide
CID 168524250
N-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzamide
CID 168607076
N-cyclopentyl-4-(1,2,2-tricyanoethenylamino)benzamide
CID 168609092
[4-(1,2,2-tricyanoethenylamino)phenyl]arsonic acid
CID 168610750
ethyl N-[4-(1,2,2-tricyanoethenylamino)phenyl]carbamate
CID 168606743
N-[4-(1,2,2-tricyanoethenylamino)phenyl]butanamide
CID 168609139
1-N,3-N-diphenyl-5-(1,2,2-tricyanoethenylamino)benzene-1,3-dicarboxamide
CID 168609387
N-(4-methylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168608026
4-(cyanomethylsulfonylmethyl)-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 9429063
2-(4-methylsulfanylanilino)ethene-1,1,2-tricarbonitrile
CID 168610854
2-[4-(cyanomethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610798
3-cyano-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 2649522

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(1,2,2-tricyanoethenylamino)benzamide?
The IUPAC name of N-methyl-4-(1,2,2-tricyanoethenylamino)benzamide (CID 168610772) is N-methyl-4-(1,2,2-tricyanoethenylamino)benzamide.
What is the SMILES notation for N-methyl-4-(1,2,2-tricyanoethenylamino)benzamide?
The canonical SMILES for N-methyl-4-(1,2,2-tricyanoethenylamino)benzamide is CNC(=O)c1ccc(NC(C#N)=C(C#N)C#N)cc1.
What is the InChIKey of N-methyl-4-(1,2,2-tricyanoethenylamino)benzamide?
The InChIKey is HZGZJECGQBYBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O/c1-17-13(19)9-2-4-11(5-3-9)18-12(8-16)10(6-14)7-15/h2-5,18H,1H3,(H,17,19).
What are the key properties of N-methyl-4-(1,2,2-tricyanoethenylamino)benzamide?
N-methyl-4-(1,2,2-tricyanoethenylamino)benzamide has a molecular weight of 251.25 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(1,2,2-tricyanoethenylamino)benzamide is sourced from PubChem (CID 168610772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).