N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide

C16H15N3O5 — CID 6894837

IUPACN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
SMILESCOc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C16H15N3O5/c1-23-14-7-6-11(8-15(14)24-2)10-17-18-16(20)12-4-3-5-13(9-12)19(21)22/h3-10H,1-2H3,(H,18,20)/b17-10+
InChIKeyOKTAHYIBQBPCBY-LICLKQGHSA-N
MW329.31 g/mol
LogP2.38
Rot. Bonds6

About N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide (PubChem CID 6894837) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
PubChem CID6894837
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
SMILESCOc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C16H15N3O5/c1-23-14-7-6-11(8-15(14)24-2)10-17-18-16(20)12-4-3-5-13(9-12)19(21)22/h3-10H,1-2H3,(H,18,20)/b17-10+
InChIKeyOKTAHYIBQBPCBY-LICLKQGHSA-N
XLogP2.38
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'-(4-Hydroxy-3-methoxybenzylidene)-3-nitrobenzohydrazide
CID 86261405
N'-[(1Z)-1-(3-nitrophenyl)ethylidene]-1,3-benzodioxole-5-carbohydrazide
CID 5391614
(Z)-N'-(1-(4-nitrophenyl)ethylidene)-2,3-dihydrobenzo[b][1,4]dioxine-6-carbohydrazide
CID 5400900
N-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6883246
[2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 6872491
[2-methoxy-6-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 6872610
3-nitro-N'-{3-methoxy-4-[(4-methylbenzyl)oxy]benzylidene}benzohydrazide
CID 6872816
[2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6872854
5-(2-{3-Nitrobenzoyl}carbohydrazonoyl)-2-methoxyphenyl 4-methylbenzenesulfonate
CID 6872864
N'-(2-Hydroxy-3-methoxybenzylidene)-4-nitrobenzohydrazide
CID 135648354
3,4,5-Trimethoxy-N'-(3-nitrobenzylidene)benzohydrazide
CID 6861410
4-ethoxy-N'-{2-nitrobenzylidene}benzohydrazide
CID 5332371

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide (CID 6894837) is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide is COc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide?
The InChIKey is OKTAHYIBQBPCBY-LICLKQGHSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-23-14-7-6-11(8-15(14)24-2)10-17-18-16(20)12-4-3-5-13(9-12)19(21)22/h3-10H,1-2H3,(H,18,20)/b17-10+.
What are the key properties of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide?
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide has a molecular weight of 329.31 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 6894837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).