N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-nitrobenzamide

C17H17N3O5 — CID 110506784

IUPACN-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-nitrobenzamide
SMILESCCOc1cccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)c1OC
InChIInChI=1S/C17H17N3O5/c1-3-25-15-9-5-7-13(16(15)24-2)11-18-19-17(21)12-6-4-8-14(10-12)20(22)23/h4-11H,3H2,1-2H3,(H,19,21)/b18-11+
InChIKeyUBTVUQWEBPFFAD-WOJGMQOQSA-N
MW343.34 g/mol
LogP2.77
Rot. Bonds7

About N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-nitrobenzamide

N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-nitrobenzamide (PubChem CID 110506784) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-nitrobenzamide
PubChem CID110506784
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC NameN-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-nitrobenzamide
SMILESCCOc1cccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)c1OC
InChIInChI=1S/C17H17N3O5/c1-3-25-15-9-5-7-13(16(15)24-2)11-18-19-17(21)12-6-4-8-14(10-12)20(22)23/h4-11H,3H2,1-2H3,(H,19,21)/b18-11+
InChIKeyUBTVUQWEBPFFAD-WOJGMQOQSA-N
XLogP2.77
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.77
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-[(E)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-nitrobenzamide
CID 110506741
N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506616
N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-nitrobenzamide
CID 126104489
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-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 9016103
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 5373886
N-[(2,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3949968
N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 126054390
N-[(2-methoxyphenyl)methylideneamino]-3,5-dinitrobenzamide
CID 3090224
3-nitro-N-[(Z)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 6305635
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136912782

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-nitrobenzamide (CID 110506784) is N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-nitrobenzamide is CCOc1cccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)c1OC.
What is the InChIKey of N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-nitrobenzamide?
The InChIKey is UBTVUQWEBPFFAD-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-3-25-15-9-5-7-13(16(15)24-2)11-18-19-17(21)12-6-4-8-14(10-12)20(22)23/h4-11H,3H2,1-2H3,(H,19,21)/b18-11+.
What are the key properties of N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-nitrobenzamide?
N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-nitrobenzamide has a molecular weight of 343.34 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 110506784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).