N-[1-(4-ethoxyphenyl)ethylideneamino]-2-nitrobenzamide

C17H17N3O4 — CID 840527

IUPACN-[1-(4-ethoxyphenyl)ethylideneamino]-2-nitrobenzamide
SMILESCCOc1ccc(C(C)=NNC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H17N3O4/c1-3-24-14-10-8-13(9-11-14)12(2)18-19-17(21)15-6-4-5-7-16(15)20(22)23/h4-11H,3H2,1-2H3,(H,19,21)
InChIKeyQSRWYODOBSWATK-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.15
Rot. Bonds6

About N-[1-(4-ethoxyphenyl)ethylideneamino]-2-nitrobenzamide

N-[1-(4-ethoxyphenyl)ethylideneamino]-2-nitrobenzamide (PubChem CID 840527) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is N-[1-(4-ethoxyphenyl)ethylideneamino]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(4-ethoxyphenyl)ethylideneamino]-2-nitrobenzamide
PubChem CID840527
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC NameN-[1-(4-ethoxyphenyl)ethylideneamino]-2-nitrobenzamide
SMILESCCOc1ccc(C(C)=NNC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H17N3O4/c1-3-24-14-10-8-13(9-11-14)12(2)18-19-17(21)15-6-4-5-7-16(15)20(22)23/h4-11H,3H2,1-2H3,(H,19,21)
InChIKeyQSRWYODOBSWATK-UHFFFAOYSA-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

4-ethoxy-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]benzamide
CID 9214784
N'-(4-ethoxybenzoyl)-2-nitrobenzohydrazide
CID 4948668
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-nitrobenzamide
CID 5396796
2-amino-N-[1-(4-ethoxyphenyl)ethylideneamino]benzamide
CID 689617
4-ethoxy-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 3516509
N-[1-(4-ethoxyphenyl)ethylideneamino]benzamide
CID 912000
N-(4-ethoxyphenyl)-2-nitrobenzamide
CID 711444
N-[(4-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 882509
N-[1-(3-aminophenyl)ethylideneamino]-2-nitrobenzamide
CID 769756
2-nitro-N-(1-pyridin-3-ylethylideneamino)benzamide
CID 5154490
N-[1-(4-ethoxyphenyl)ethylideneamino]-4-fluorobenzamide
CID 3617176
N-[(Z)-1-(4-hydroxyphenyl)propylideneamino]-2-nitrobenzamide
CID 135899627

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethoxyphenyl)ethylideneamino]-2-nitrobenzamide?
The IUPAC name of N-[1-(4-ethoxyphenyl)ethylideneamino]-2-nitrobenzamide (CID 840527) is N-[1-(4-ethoxyphenyl)ethylideneamino]-2-nitrobenzamide.
What is the SMILES notation for N-[1-(4-ethoxyphenyl)ethylideneamino]-2-nitrobenzamide?
The canonical SMILES for N-[1-(4-ethoxyphenyl)ethylideneamino]-2-nitrobenzamide is CCOc1ccc(C(C)=NNC(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[1-(4-ethoxyphenyl)ethylideneamino]-2-nitrobenzamide?
The InChIKey is QSRWYODOBSWATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-3-24-14-10-8-13(9-11-14)12(2)18-19-17(21)15-6-4-5-7-16(15)20(22)23/h4-11H,3H2,1-2H3,(H,19,21).
What are the key properties of N-[1-(4-ethoxyphenyl)ethylideneamino]-2-nitrobenzamide?
N-[1-(4-ethoxyphenyl)ethylideneamino]-2-nitrobenzamide 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 N-[1-(4-ethoxyphenyl)ethylideneamino]-2-nitrobenzamide is sourced from PubChem (CID 840527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).