N-[(4-cyanophenyl)methyl]-4-methyl-3-nitrobenzamide

C16H13N3O3 — CID 46483671

IUPACN-[(4-cyanophenyl)methyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCc2ccc(C#N)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O3/c1-11-2-7-14(8-15(11)19(21)22)16(20)18-10-13-5-3-12(9-17)4-6-13/h2-8H,10H2,1H3,(H,18,20)
InChIKeyWSYYEDSKKOUALK-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.70
Rot. Bonds4

About N-[(4-cyanophenyl)methyl]-4-methyl-3-nitrobenzamide

N-[(4-cyanophenyl)methyl]-4-methyl-3-nitrobenzamide (PubChem CID 46483671) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-4-methyl-3-nitrobenzamide
PubChem CID46483671
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC NameN-[(4-cyanophenyl)methyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCc2ccc(C#N)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O3/c1-11-2-7-14(8-15(11)19(21)22)16(20)18-10-13-5-3-12(9-17)4-6-13/h2-8H,10H2,1H3,(H,18,20)
InChIKeyWSYYEDSKKOUALK-UHFFFAOYSA-N
XLogP2.70
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 2671607
N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzamide
CID 100583736
4-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-nitrobenzamide
CID 99970857
N-[(4-cyanophenyl)methyl]-4-methyl-3-phenylbenzamide
CID 123481458
N-[(3,4-diethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide
CID 99997707
4-methyl-3-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide
CID 55854679
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide
CID 30595645
4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 18105512
4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 19329175
4-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide
CID 46476101
4-[(2,4-dimethyl-5-nitroanilino)methyl]benzonitrile
CID 115575504

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-4-methyl-3-nitrobenzamide (CID 46483671) is N-[(4-cyanophenyl)methyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NCc2ccc(C#N)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-cyanophenyl)methyl]-4-methyl-3-nitrobenzamide?
The InChIKey is WSYYEDSKKOUALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-11-2-7-14(8-15(11)19(21)22)16(20)18-10-13-5-3-12(9-17)4-6-13/h2-8H,10H2,1H3,(H,18,20).
What are the key properties of N-[(4-cyanophenyl)methyl]-4-methyl-3-nitrobenzamide?
N-[(4-cyanophenyl)methyl]-4-methyl-3-nitrobenzamide has a molecular weight of 295.30 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 46483671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).