3,4,5-trimethoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide

C17H17N3O6 — CID 5435097

IUPAC3,4,5-trimethoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
SMILESCOc1cc(C(=O)N/N=C\c2ccccc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C17H17N3O6/c1-24-14-8-12(9-15(25-2)16(14)26-3)17(21)19-18-10-11-6-4-5-7-13(11)20(22)23/h4-10H,1-3H3,(H,19,21)/b18-10-
InChIKeyOTBDJNDSKRBSQH-ZDLGFXPLSA-N
MW359.34 g/mol
LogP2.38
Rot. Bonds7

About 3,4,5-trimethoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide

3,4,5-trimethoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide (PubChem CID 5435097) has the molecular formula C17H17N3O6 and a molecular weight of 359.34 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
PubChem CID5435097
Molecular FormulaC17H17N3O6
Molecular Weight359.34 g/mol
Exact Mass359.11
IUPAC Name3,4,5-trimethoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
SMILESCOc1cc(C(=O)N/N=C\c2ccccc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C17H17N3O6/c1-24-14-8-12(9-15(25-2)16(14)26-3)17(21)19-18-10-11-6-4-5-7-13(11)20(22)23/h4-10H,1-3H3,(H,19,21)/b18-10-
InChIKeyOTBDJNDSKRBSQH-ZDLGFXPLSA-N
XLogP2.38
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3,4,5-trimethoxy-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
CID 6875972
3-iodo-4-methoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
CID 6117441
3,4,5-trimethoxy-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 2592613
N-[(2-methoxyphenyl)methylideneamino]-3,5-dinitrobenzamide
CID 3090224
[2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
CID 126228502
3,4,5-trimethoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 3317140
[2-nitro-6-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126228381
N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-2-methyl-3-nitrobenzamide
CID 94847959
4-ethoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
CID 5403359
N-(2-methoxyphenyl)-N'-[(2-nitrophenyl)methylideneamino]oxamide
CID 5108255
[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
CID 126228320
N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-2-methoxybenzamide
CID 135589445

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide (CID 5435097) is 3,4,5-trimethoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide is COc1cc(C(=O)N/N=C\c2ccccc2[N+](=O)[O-])cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide?
The InChIKey is OTBDJNDSKRBSQH-ZDLGFXPLSA-N. The full InChI is InChI=1S/C17H17N3O6/c1-24-14-8-12(9-15(25-2)16(14)26-3)17(21)19-18-10-11-6-4-5-7-13(11)20(22)23/h4-10H,1-3H3,(H,19,21)/b18-10-.
What are the key properties of 3,4,5-trimethoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide?
3,4,5-trimethoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide has a molecular weight of 359.34 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 5435097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).