3-nitro-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]benzamide

C17H17N3O3 — CID 5406628

IUPAC3-nitro-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]benzamide
SMILESCC(C)c1ccc(/C=N\NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H17N3O3/c1-12(2)14-8-6-13(7-9-14)11-18-19-17(21)15-4-3-5-16(10-15)20(22)23/h3-12H,1-2H3,(H,19,21)/b18-11-
InChIKeyYMWQTALHZMGXGE-WQRHYEAKSA-N
MW311.34 g/mol
LogP3.48
Rot. Bonds5

About 3-nitro-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]benzamide

3-nitro-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]benzamide (PubChem CID 5406628) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-nitro-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-nitro-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]benzamide
PubChem CID5406628
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name3-nitro-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]benzamide
SMILESCC(C)c1ccc(/C=N\NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H17N3O3/c1-12(2)14-8-6-13(7-9-14)11-18-19-17(21)15-4-3-5-16(10-15)20(22)23/h3-12H,1-2H3,(H,19,21)/b18-11-
InChIKeyYMWQTALHZMGXGE-WQRHYEAKSA-N
XLogP3.48
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-3-nitrobenzamide
CID 6865590
3-methyl-N-[(4-propan-2-ylphenyl)methylideneamino]benzamide
CID 916412
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 135504453
N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136712211
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-nitrobenzamide
CID 136712209
N-[4-[[(4-fluorophenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
CID 171135939
methyl 2-[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3728315
N-[(Z)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-3-nitrobenzamide
CID 7635577
3-nitro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide
CID 7676203
3-nitro-N-[(Z)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 6305635
N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-3-nitrobenzamide
CID 6073510
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136912782

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]benzamide?
The IUPAC name of 3-nitro-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]benzamide (CID 5406628) is 3-nitro-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-nitro-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-nitro-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]benzamide is CC(C)c1ccc(/C=N\NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-nitro-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]benzamide?
The InChIKey is YMWQTALHZMGXGE-WQRHYEAKSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-12(2)14-8-6-13(7-9-14)11-18-19-17(21)15-4-3-5-16(10-15)20(22)23/h3-12H,1-2H3,(H,19,21)/b18-11-.
What are the key properties of 3-nitro-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]benzamide?
3-nitro-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]benzamide has a molecular weight of 311.34 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 5406628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).