2-(4-ethylanilino)-3,5-dinitrobenzoic acid

C15H13N3O6 — CID 132591570

IUPAC2-(4-ethylanilino)-3,5-dinitrobenzoic acid
SMILESCCc1ccc(Nc2c(C(=O)O)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H13N3O6/c1-2-9-3-5-10(6-4-9)16-14-12(15(19)20)7-11(17(21)22)8-13(14)18(23)24/h3-8,16H,2H2,1H3,(H,19,20)
InChIKeyKRWPUZLEDLWDBU-UHFFFAOYSA-N
MW331.28 g/mol
LogP3.51
Rot. Bonds6

About 2-(4-ethylanilino)-3,5-dinitrobenzoic acid

2-(4-ethylanilino)-3,5-dinitrobenzoic acid (PubChem CID 132591570) has the molecular formula C15H13N3O6 and a molecular weight of 331.28 g/mol. Its IUPAC name is 2-(4-ethylanilino)-3,5-dinitrobenzoic acid.

Molecular Properties

Compound Name2-(4-ethylanilino)-3,5-dinitrobenzoic acid
PubChem CID132591570
Molecular FormulaC15H13N3O6
Molecular Weight331.28 g/mol
Exact Mass331.08
IUPAC Name2-(4-ethylanilino)-3,5-dinitrobenzoic acid
SMILESCCc1ccc(Nc2c(C(=O)O)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H13N3O6/c1-2-9-3-5-10(6-4-9)16-14-12(15(19)20)7-11(17(21)22)8-13(14)18(23)24/h3-8,16H,2H2,1H3,(H,19,20)
InChIKeyKRWPUZLEDLWDBU-UHFFFAOYSA-N
XLogP3.51
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-dinitro-2-(4-sulfamoylanilino)benzoic acid
CID 2834850
ethyl 2-(4-methylanilino)-3,5-dinitrobenzoate
CID 132593321
4-(4-ethylanilino)-3,5-dinitrobenzoyl chloride
CID 132591591
2-(3-ethylanilino)-3-nitrobenzoic acid
CID 115932132
ethyl 2-(3,5-dimethylanilino)-3,5-dinitrobenzoate
CID 132593370
2,4,6-trinitro-N-(4-nitrophenyl)aniline
CID 631601
3-chloro-2-(4-chloroanilino)-5-nitrobenzoic acid
CID 107189886
2-(3,4-dimethylanilino)-3,5-dinitrobenzoyl chloride
CID 132593329
2-(3-hydroxypropylamino)-3,5-dinitrobenzoic acid
CID 2834890
6-(4-ethylanilino)-5-nitropyridine-2-carboxylic acid
CID 114403497
2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid
CID 154119897
3,5-dinitro-2-(pyridin-3-ylmethylamino)benzoic acid
CID 2838912

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylanilino)-3,5-dinitrobenzoic acid?
The IUPAC name of 2-(4-ethylanilino)-3,5-dinitrobenzoic acid (CID 132591570) is 2-(4-ethylanilino)-3,5-dinitrobenzoic acid.
What is the SMILES notation for 2-(4-ethylanilino)-3,5-dinitrobenzoic acid?
The canonical SMILES for 2-(4-ethylanilino)-3,5-dinitrobenzoic acid is CCc1ccc(Nc2c(C(=O)O)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-ethylanilino)-3,5-dinitrobenzoic acid?
The InChIKey is KRWPUZLEDLWDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O6/c1-2-9-3-5-10(6-4-9)16-14-12(15(19)20)7-11(17(21)22)8-13(14)18(23)24/h3-8,16H,2H2,1H3,(H,19,20).
What are the key properties of 2-(4-ethylanilino)-3,5-dinitrobenzoic acid?
2-(4-ethylanilino)-3,5-dinitrobenzoic acid has a molecular weight of 331.28 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylanilino)-3,5-dinitrobenzoic acid is sourced from PubChem (CID 132591570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).