3-[(2-cyano-4-nitroanilino)methyl]-N,N-dimethylbenzamide

C17H16N4O3 — CID 46405263

IUPAC3-[(2-cyano-4-nitroanilino)methyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(CNc2ccc([N+](=O)[O-])cc2C#N)c1
InChIInChI=1S/C17H16N4O3/c1-20(2)17(22)13-5-3-4-12(8-13)11-19-16-7-6-15(21(23)24)9-14(16)10-18/h3-9,19H,11H2,1-2H3
InChIKeyIXBIQKWLUARBKU-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.78
Rot. Bonds5

About 3-[(2-cyano-4-nitroanilino)methyl]-N,N-dimethylbenzamide

3-[(2-cyano-4-nitroanilino)methyl]-N,N-dimethylbenzamide (PubChem CID 46405263) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-[(2-cyano-4-nitroanilino)methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(2-cyano-4-nitroanilino)methyl]-N,N-dimethylbenzamide
PubChem CID46405263
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name3-[(2-cyano-4-nitroanilino)methyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(CNc2ccc([N+](=O)[O-])cc2C#N)c1
InChIInChI=1S/C17H16N4O3/c1-20(2)17(22)13-5-3-4-12(8-13)11-19-16-7-6-15(21(23)24)9-14(16)10-18/h3-9,19H,11H2,1-2H3
InChIKeyIXBIQKWLUARBKU-UHFFFAOYSA-N
XLogP2.78
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3-bromophenyl)methylamino]-5-nitrobenzonitrile
CID 24903082
N-[3-[(2-cyano-4-nitroanilino)methyl]phenyl]methanesulfonamide
CID 18208576
3-[(2-methyl-4-nitroanilino)methyl]benzoic acid
CID 60893708
2-[(3,4-dichlorophenyl)methylamino]-5-nitrobenzonitrile
CID 43742415
N,N-dimethyl-3-(methylaminomethyl)benzamide
CID 83814364
3-[(2-ethylanilino)methyl]-N,N-dimethylbenzamide
CID 84558207
(2R)-2-(2-cyano-4-nitroanilino)-N,N-dimethyl-3-phenylpropanamide
CID 97327701
2-[(3-chloro-4-fluorophenyl)methylamino]-5-nitrobenzonitrile
CID 62531728
2-(2-cyano-4-nitroanilino)-N,N-diethylacetamide
CID 47419478
5-[(2-cyano-4-nitroanilino)methyl]furan-3-carboxylic acid
CID 104608559
tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate
CID 103628271
2-[(3-chloro-5-fluorophenyl)methylamino]-5-nitrobenzonitrile
CID 114452573

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyano-4-nitroanilino)methyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[(2-cyano-4-nitroanilino)methyl]-N,N-dimethylbenzamide (CID 46405263) is 3-[(2-cyano-4-nitroanilino)methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(2-cyano-4-nitroanilino)methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(2-cyano-4-nitroanilino)methyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(CNc2ccc([N+](=O)[O-])cc2C#N)c1.
What is the InChIKey of 3-[(2-cyano-4-nitroanilino)methyl]-N,N-dimethylbenzamide?
The InChIKey is IXBIQKWLUARBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-20(2)17(22)13-5-3-4-12(8-13)11-19-16-7-6-15(21(23)24)9-14(16)10-18/h3-9,19H,11H2,1-2H3.
What are the key properties of 3-[(2-cyano-4-nitroanilino)methyl]-N,N-dimethylbenzamide?
3-[(2-cyano-4-nitroanilino)methyl]-N,N-dimethylbenzamide has a molecular weight of 324.34 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyano-4-nitroanilino)methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 46405263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).