3-methyl-4-nitro-N-[[phenyl(pyridin-3-yl)methylidene]amino]benzamide

C20H16N4O3 — CID 3726967

IUPAC3-methyl-4-nitro-N-[[phenyl(pyridin-3-yl)methylidene]amino]benzamide
SMILESCc1cc(C(=O)NN=C(c2ccccc2)c2cccnc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H16N4O3/c1-14-12-16(9-10-18(14)24(26)27)20(25)23-22-19(15-6-3-2-4-7-15)17-8-5-11-21-13-17/h2-13H,1H3,(H,23,25)
InChIKeyXXMKONXEJFGEKA-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.48
Rot. Bonds5

About 3-methyl-4-nitro-N-[[phenyl(pyridin-3-yl)methylidene]amino]benzamide

3-methyl-4-nitro-N-[[phenyl(pyridin-3-yl)methylidene]amino]benzamide (PubChem CID 3726967) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-[[phenyl(pyridin-3-yl)methylidene]amino]benzamide.

Molecular Properties

Compound Name3-methyl-4-nitro-N-[[phenyl(pyridin-3-yl)methylidene]amino]benzamide
PubChem CID3726967
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC Name3-methyl-4-nitro-N-[[phenyl(pyridin-3-yl)methylidene]amino]benzamide
SMILESCc1cc(C(=O)NN=C(c2ccccc2)c2cccnc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H16N4O3/c1-14-12-16(9-10-18(14)24(26)27)20(25)23-22-19(15-6-3-2-4-7-15)17-8-5-11-21-13-17/h2-13H,1H3,(H,23,25)
InChIKeyXXMKONXEJFGEKA-UHFFFAOYSA-N
XLogP3.48
TPSA97.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3-methyl-4-nitrobenzoyl)hydrazinylidene]-4-phenylbutanoic acid
CID 4135118
4-hydroxy-N-[[phenyl(pyridin-3-yl)methylidene]amino]benzamide
CID 5058601
3-methyl-4-nitro-N-(1-phenylpentylideneamino)benzamide
CID 5201298
4-bromo-N-[[phenyl(pyridin-3-yl)methylidene]amino]benzamide
CID 4524840
3-methyl-N-(1-naphthalen-2-ylethylideneamino)-4-nitrobenzamide
CID 5109647
4-nitro-N-[(E)-[phenyl(pyridin-4-yl)methylidene]amino]benzamide
CID 5409143
4-nitro-N-[(Z)-[phenyl(pyridin-4-yl)methylidene]amino]benzamide
CID 5409142
3-methyl-N-[(E)-[phenyl(pyridin-4-yl)methylidene]amino]benzamide
CID 6522388
2-hydroxy-N-[(E)-[phenyl(pyridin-3-yl)methylidene]amino]benzamide
CID 6263609
N-[(E)-1-(3-aminophenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 19685688
N-[1-(2,4-dimethylphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 3285738
2-nitro-N-(1-pyridin-3-ylethylideneamino)benzamide
CID 5154490

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-[[phenyl(pyridin-3-yl)methylidene]amino]benzamide?
The IUPAC name of 3-methyl-4-nitro-N-[[phenyl(pyridin-3-yl)methylidene]amino]benzamide (CID 3726967) is 3-methyl-4-nitro-N-[[phenyl(pyridin-3-yl)methylidene]amino]benzamide.
What is the SMILES notation for 3-methyl-4-nitro-N-[[phenyl(pyridin-3-yl)methylidene]amino]benzamide?
The canonical SMILES for 3-methyl-4-nitro-N-[[phenyl(pyridin-3-yl)methylidene]amino]benzamide is Cc1cc(C(=O)NN=C(c2ccccc2)c2cccnc2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-N-[[phenyl(pyridin-3-yl)methylidene]amino]benzamide?
The InChIKey is XXMKONXEJFGEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3/c1-14-12-16(9-10-18(14)24(26)27)20(25)23-22-19(15-6-3-2-4-7-15)17-8-5-11-21-13-17/h2-13H,1H3,(H,23,25).
What are the key properties of 3-methyl-4-nitro-N-[[phenyl(pyridin-3-yl)methylidene]amino]benzamide?
3-methyl-4-nitro-N-[[phenyl(pyridin-3-yl)methylidene]amino]benzamide has a molecular weight of 360.37 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-[[phenyl(pyridin-3-yl)methylidene]amino]benzamide is sourced from PubChem (CID 3726967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).