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

C17H17N3O4 — CID 6305635

IUPAC3-nitro-N-[(Z)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide
SMILESCC(C)Oc1ccccc1/C=N\NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O4/c1-12(2)24-16-9-4-3-6-14(16)11-18-19-17(21)13-7-5-8-15(10-13)20(22)23/h3-12H,1-2H3,(H,19,21)/b18-11-
InChIKeyZGYZVTOVWFRFDS-WQRHYEAKSA-N
MW327.34 g/mol
LogP3.15
Rot. Bonds6

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

3-nitro-N-[(Z)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide (PubChem CID 6305635) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 3-nitro-N-[(Z)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-nitro-N-[(Z)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide
PubChem CID6305635
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name3-nitro-N-[(Z)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide
SMILESCC(C)Oc1ccccc1/C=N\NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O4/c1-12(2)24-16-9-4-3-6-14(16)11-18-19-17(21)13-7-5-8-15(10-13)20(22)23/h3-12H,1-2H3,(H,19,21)/b18-11-
InChIKeyZGYZVTOVWFRFDS-WQRHYEAKSA-N
XLogP3.15
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 ≤ 53.15
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

N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136912782
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3983517
(2S)-2-[2-methoxy-6-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]propanoate
CID 7323578
N-[(2-methoxyphenyl)methylideneamino]-3,5-dinitrobenzamide
CID 3090224
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 5373886
N-[(3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide
CID 947524
4-fluoro-N-[(2-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 841414
4-fluoro-N-[(Z)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 5412153
3-nitro-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]benzamide
CID 5406628
N-[(2,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3949968
N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 110506784
N,N'-bis[(E)-(2-propan-2-yloxyphenyl)methylideneamino]oxamide
CID 5334919

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(Z)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide?
The IUPAC name of 3-nitro-N-[(Z)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide (CID 6305635) is 3-nitro-N-[(Z)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-nitro-N-[(Z)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-nitro-N-[(Z)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide is CC(C)Oc1ccccc1/C=N\NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[(Z)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide?
The InChIKey is ZGYZVTOVWFRFDS-WQRHYEAKSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-12(2)24-16-9-4-3-6-14(16)11-18-19-17(21)13-7-5-8-15(10-13)20(22)23/h3-12H,1-2H3,(H,19,21)/b18-11-.
What are the key properties of 3-nitro-N-[(Z)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide?
3-nitro-N-[(Z)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide has a molecular weight of 327.34 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(Z)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 6305635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).