N-[(Z)-1-(2-methoxyphenyl)propan-2-ylideneamino]-4-nitrobenzamide

C17H17N3O4 — CID 9015021

IUPACN-[(Z)-1-(2-methoxyphenyl)propan-2-ylideneamino]-4-nitrobenzamide
SMILESCOc1ccccc1C/C(C)=N\NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17N3O4/c1-12(11-14-5-3-4-6-16(14)24-2)18-19-17(21)13-7-9-15(10-8-13)20(22)23/h3-10H,11H2,1-2H3,(H,19,21)/b18-12-
InChIKeyCZSCLCHIFUIMLX-PDGQHHTCSA-N
MW327.34 g/mol
LogP2.95
Rot. Bonds6

About N-[(Z)-1-(2-methoxyphenyl)propan-2-ylideneamino]-4-nitrobenzamide

N-[(Z)-1-(2-methoxyphenyl)propan-2-ylideneamino]-4-nitrobenzamide (PubChem CID 9015021) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is N-[(Z)-1-(2-methoxyphenyl)propan-2-ylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-1-(2-methoxyphenyl)propan-2-ylideneamino]-4-nitrobenzamide
PubChem CID9015021
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC NameN-[(Z)-1-(2-methoxyphenyl)propan-2-ylideneamino]-4-nitrobenzamide
SMILESCOc1ccccc1C/C(C)=N\NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17N3O4/c1-12(11-14-5-3-4-6-16(14)24-2)18-19-17(21)13-7-9-15(10-8-13)20(22)23/h3-10H,11H2,1-2H3,(H,19,21)/b18-12-
InChIKeyCZSCLCHIFUIMLX-PDGQHHTCSA-N
XLogP2.95
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.95
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-chloro-N-[(Z)-1-(2-methoxyphenyl)propan-2-ylideneamino]benzamide
CID 9060327
2-(2-methoxyphenyl)-1-(4-nitrophenyl)ethanone
CID 61079159
4-nitro-N-(pentan-2-ylideneamino)benzamide
CID 5106021
4-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide
CID 5331274
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 5339753
N-[(Z)-1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylideneamino]-4-nitrobenzamide
CID 9014893
N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 715758
diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-[(4-nitrobenzoyl)amino]carbonimidoyl]phenyl]methyl]azanium
CID 9014892
N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 9014955
[2-[(2Z)-2-[(4-nitrophenyl)hydrazinylidene]propyl]phenyl] benzoate
CID 6269804
N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-4-nitrobenzamide
CID 9014897
dimethyl (2Z)-2-[(4-nitrobenzoyl)hydrazinylidene]pentanedioate
CID 27001711

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-methoxyphenyl)propan-2-ylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(Z)-1-(2-methoxyphenyl)propan-2-ylideneamino]-4-nitrobenzamide (CID 9015021) is N-[(Z)-1-(2-methoxyphenyl)propan-2-ylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(Z)-1-(2-methoxyphenyl)propan-2-ylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(Z)-1-(2-methoxyphenyl)propan-2-ylideneamino]-4-nitrobenzamide is COc1ccccc1C/C(C)=N\NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(Z)-1-(2-methoxyphenyl)propan-2-ylideneamino]-4-nitrobenzamide?
The InChIKey is CZSCLCHIFUIMLX-PDGQHHTCSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-12(11-14-5-3-4-6-16(14)24-2)18-19-17(21)13-7-9-15(10-8-13)20(22)23/h3-10H,11H2,1-2H3,(H,19,21)/b18-12-.
What are the key properties of N-[(Z)-1-(2-methoxyphenyl)propan-2-ylideneamino]-4-nitrobenzamide?
N-[(Z)-1-(2-methoxyphenyl)propan-2-ylideneamino]-4-nitrobenzamide has a molecular weight of 327.34 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2-methoxyphenyl)propan-2-ylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 9015021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).