N-[(Z)-(2-methyl-1-phenylpropylidene)amino]-3-nitrobenzamide

C17H17N3O3 — CID 6538181

IUPACN-[(Z)-(2-methyl-1-phenylpropylidene)amino]-3-nitrobenzamide
SMILESCC(C)/C(=N/NC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C17H17N3O3/c1-12(2)16(13-7-4-3-5-8-13)18-19-17(21)14-9-6-10-15(11-14)20(22)23/h3-12H,1-2H3,(H,19,21)/b18-16-
InChIKeyCPWSQWKRVHLJBZ-VLGSPTGOSA-N
MW311.34 g/mol
LogP3.38
Rot. Bonds5

About N-[(Z)-(2-methyl-1-phenylpropylidene)amino]-3-nitrobenzamide

N-[(Z)-(2-methyl-1-phenylpropylidene)amino]-3-nitrobenzamide (PubChem CID 6538181) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is N-[(Z)-(2-methyl-1-phenylpropylidene)amino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-(2-methyl-1-phenylpropylidene)amino]-3-nitrobenzamide
PubChem CID6538181
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC NameN-[(Z)-(2-methyl-1-phenylpropylidene)amino]-3-nitrobenzamide
SMILESCC(C)/C(=N/NC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C17H17N3O3/c1-12(2)16(13-7-4-3-5-8-13)18-19-17(21)14-9-6-10-15(11-14)20(22)23/h3-12H,1-2H3,(H,19,21)/b18-16-
InChIKeyCPWSQWKRVHLJBZ-VLGSPTGOSA-N
XLogP3.38
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 ≤ 53.38
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

4-methyl-N-[(2-methyl-1-phenylpropylidene)amino]-3-nitrobenzamide
CID 4183626
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
3-nitro-N-[1-(4-phenylphenyl)ethylideneamino]benzamide
CID 1070769
3-nitro-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 4148309
3-methoxy-N-[(2-methyl-1-phenylpropylidene)amino]benzamide
CID 4152734
N-[(Z)-1-(3-nitrophenyl)butylideneamino]benzamide
CID 9058741
ethane;N-[(E)-[2-methyl-1-(3-nitrophenyl)propylidene]amino]formamide
CID 142269651
N-[1-(3-methylphenyl)ethylideneamino]-3-nitrobenzamide
CID 3472309
N-[1-(4-fluorophenyl)ethylideneamino]-3-nitrobenzamide
CID 3353114
N-[(Z)-1-cyclopropylethylideneamino]-3-nitrobenzamide
CID 5396770
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-3-nitrobenzamide
CID 5448440
3-nitro-N-(1-pyridin-2-ylethylideneamino)benzamide
CID 872063

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-methyl-1-phenylpropylidene)amino]-3-nitrobenzamide?
The IUPAC name of N-[(Z)-(2-methyl-1-phenylpropylidene)amino]-3-nitrobenzamide (CID 6538181) is N-[(Z)-(2-methyl-1-phenylpropylidene)amino]-3-nitrobenzamide.
What is the SMILES notation for N-[(Z)-(2-methyl-1-phenylpropylidene)amino]-3-nitrobenzamide?
The canonical SMILES for N-[(Z)-(2-methyl-1-phenylpropylidene)amino]-3-nitrobenzamide is CC(C)/C(=N/NC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of N-[(Z)-(2-methyl-1-phenylpropylidene)amino]-3-nitrobenzamide?
The InChIKey is CPWSQWKRVHLJBZ-VLGSPTGOSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-12(2)16(13-7-4-3-5-8-13)18-19-17(21)14-9-6-10-15(11-14)20(22)23/h3-12H,1-2H3,(H,19,21)/b18-16-.
What are the key properties of N-[(Z)-(2-methyl-1-phenylpropylidene)amino]-3-nitrobenzamide?
N-[(Z)-(2-methyl-1-phenylpropylidene)amino]-3-nitrobenzamide has a molecular weight of 311.34 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-methyl-1-phenylpropylidene)amino]-3-nitrobenzamide is sourced from PubChem (CID 6538181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).