2-(ethoxymethylideneamino)-5-nitrobenzoic acid

C10H10N2O5 — CID 142633894

IUPAC2-(ethoxymethylideneamino)-5-nitrobenzoic acid
SMILESCCO/C=N/c1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C10H10N2O5/c1-2-17-6-11-9-4-3-7(12(15)16)5-8(9)10(13)14/h3-6H,2H2,1H3,(H,13,14)/b11-6+
InChIKeyQFFIRLHAUJCCPF-IZZDOVSWSA-N
MW238.20 g/mol
LogP1.99
Rot. Bonds5

About 2-(ethoxymethylideneamino)-5-nitrobenzoic acid

2-(ethoxymethylideneamino)-5-nitrobenzoic acid (PubChem CID 142633894) has the molecular formula C10H10N2O5 and a molecular weight of 238.20 g/mol. Its IUPAC name is 2-(ethoxymethylideneamino)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(ethoxymethylideneamino)-5-nitrobenzoic acid
PubChem CID142633894
Molecular FormulaC10H10N2O5
Molecular Weight238.20 g/mol
Exact Mass238.06
IUPAC Name2-(ethoxymethylideneamino)-5-nitrobenzoic acid
SMILESCCO/C=N/c1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C10H10N2O5/c1-2-17-6-11-9-4-3-7(12(15)16)5-8(9)10(13)14/h3-6H,2H2,1H3,(H,13,14)/b11-6+
InChIKeyQFFIRLHAUJCCPF-IZZDOVSWSA-N
XLogP1.99
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

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2-(diethylaminomethyl)-5-nitrobenzoic acid
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CID 162132016
ethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid
CID 158664994
bis(4-nitrophthalic acid);zirconium
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2-(2,2-dimethylpropoxy)-5-nitrobenzoic acid
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2-methoxy-5-nitrobenzoic acid;zinc
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ethanol;ethyl 2-methyl-5-nitrobenzoate;2-methyl-5-nitrobenzoic acid;thionyl dichloride
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2-butan-2-yloxycarbonyl-5-nitrobenzoic acid
CID 70631591
2-acetyloxy-5-nitrobenzoic acid
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CID 43472834

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethylideneamino)-5-nitrobenzoic acid?
The IUPAC name of 2-(ethoxymethylideneamino)-5-nitrobenzoic acid (CID 142633894) is 2-(ethoxymethylideneamino)-5-nitrobenzoic acid.
What is the SMILES notation for 2-(ethoxymethylideneamino)-5-nitrobenzoic acid?
The canonical SMILES for 2-(ethoxymethylideneamino)-5-nitrobenzoic acid is CCO/C=N/c1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-(ethoxymethylideneamino)-5-nitrobenzoic acid?
The InChIKey is QFFIRLHAUJCCPF-IZZDOVSWSA-N. The full InChI is InChI=1S/C10H10N2O5/c1-2-17-6-11-9-4-3-7(12(15)16)5-8(9)10(13)14/h3-6H,2H2,1H3,(H,13,14)/b11-6+.
What are the key properties of 2-(ethoxymethylideneamino)-5-nitrobenzoic acid?
2-(ethoxymethylideneamino)-5-nitrobenzoic acid has a molecular weight of 238.20 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethylideneamino)-5-nitrobenzoic acid is sourced from PubChem (CID 142633894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).