N-[(Z)-benzylideneamino]-3,4,5-trimethoxy-2-nitrobenzamide

C17H17N3O6 — CID 5434191

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

About N-[(Z)-benzylideneamino]-3,4,5-trimethoxy-2-nitrobenzamide

N-[(Z)-benzylideneamino]-3,4,5-trimethoxy-2-nitrobenzamide (PubChem CID 5434191) has the molecular formula C17H17N3O6 and a molecular weight of 359.34 g/mol. Its IUPAC name is N-[(Z)-benzylideneamino]-3,4,5-trimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-benzylideneamino]-3,4,5-trimethoxy-2-nitrobenzamide
PubChem CID5434191
Molecular FormulaC17H17N3O6
Molecular Weight359.34 g/mol
Exact Mass359.11
IUPAC NameN-[(Z)-benzylideneamino]-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)N/N=C\c2ccccc2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C17H17N3O6/c1-24-13-9-12(14(20(22)23)16(26-3)15(13)25-2)17(21)19-18-10-11-7-5-4-6-8-11/h4-10H,1-3H3,(H,19,21)/b18-10-
InChIKeyHSMFLSSFXLFZRA-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

[4-[(E)-[(3,4,5-trimethoxy-2-nitrobenzoyl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 94840217
3,4,5-trimethoxy-N-methyl-2-nitrobenzamide
CID 46786337
N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-methoxybenzamide
CID 110505855
N-(2-benzamidophenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 55923891
2-methoxy-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide
CID 6861689
3,4,5-trimethoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
CID 5435097
3,4,5-trimethoxy-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
CID 6875972
3,4,5-trimethoxy-N-[2-(N-methylanilino)ethyl]-2-nitrobenzamide
CID 24552848
2-chloro-N-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]benzamide
CID 9016258
2-chloro-N-[(4-methoxy-3-nitrophenyl)methylideneamino]benzamide
CID 958341
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-methylbenzamide
CID 19165666
N-[1-(2-fluorophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 46654013

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-benzylideneamino]-3,4,5-trimethoxy-2-nitrobenzamide?
The IUPAC name of N-[(Z)-benzylideneamino]-3,4,5-trimethoxy-2-nitrobenzamide (CID 5434191) is N-[(Z)-benzylideneamino]-3,4,5-trimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[(Z)-benzylideneamino]-3,4,5-trimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[(Z)-benzylideneamino]-3,4,5-trimethoxy-2-nitrobenzamide is COc1cc(C(=O)N/N=C\c2ccccc2)c([N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of N-[(Z)-benzylideneamino]-3,4,5-trimethoxy-2-nitrobenzamide?
The InChIKey is HSMFLSSFXLFZRA-ZDLGFXPLSA-N. The full InChI is InChI=1S/C17H17N3O6/c1-24-13-9-12(14(20(22)23)16(26-3)15(13)25-2)17(21)19-18-10-11-7-5-4-6-8-11/h4-10H,1-3H3,(H,19,21)/b18-10-.
What are the key properties of N-[(Z)-benzylideneamino]-3,4,5-trimethoxy-2-nitrobenzamide?
N-[(Z)-benzylideneamino]-3,4,5-trimethoxy-2-nitrobenzamide 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 N-[(Z)-benzylideneamino]-3,4,5-trimethoxy-2-nitrobenzamide is sourced from PubChem (CID 5434191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).