2-(3-ethylanilino)-3-nitrobenzoic acid

C15H14N2O4 — CID 115932132

IUPAC2-(3-ethylanilino)-3-nitrobenzoic acid
SMILESCCc1cccc(Nc2c(C(=O)O)cccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O4/c1-2-10-5-3-6-11(9-10)16-14-12(15(18)19)7-4-8-13(14)17(20)21/h3-9,16H,2H2,1H3,(H,18,19)
InChIKeyDUOGJNWRXJBDES-UHFFFAOYSA-N
MW286.29 g/mol
LogP3.60
Rot. Bonds5

About 2-(3-ethylanilino)-3-nitrobenzoic acid

2-(3-ethylanilino)-3-nitrobenzoic acid (PubChem CID 115932132) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 2-(3-ethylanilino)-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-(3-ethylanilino)-3-nitrobenzoic acid
PubChem CID115932132
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name2-(3-ethylanilino)-3-nitrobenzoic acid
SMILESCCc1cccc(Nc2c(C(=O)O)cccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O4/c1-2-10-5-3-6-11(9-10)16-14-12(15(18)19)7-4-8-13(14)17(20)21/h3-9,16H,2H2,1H3,(H,18,19)
InChIKeyDUOGJNWRXJBDES-UHFFFAOYSA-N
XLogP3.60
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-(3-ethylphenyl)-2-hydroxy-3-nitrobenzamide
CID 102740871
2-(4-bromo-3-fluoroanilino)-3-nitrobenzoic acid
CID 115932478
3-nitro-2-(4-phenylmethoxyanilino)benzoic acid
CID 54570148
2-(4-ethylanilino)-3,5-dinitrobenzoic acid
CID 132591570
4-(3-ethylphenyl)-2-nitrobenzoic acid
CID 166594103
1-N,3-N-bis(2,6-dinitrophenyl)benzene-1,3-diamine
CID 102533464
2-(2,2-dimethylpropylamino)-3-nitrobenzoic acid
CID 112576864
2-[(3-ethyl-2-hydroxypentyl)amino]-3-nitrobenzoic acid
CID 106287084
2-[(3-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
CID 112576944
3-nitro-2-(octylamino)benzoic acid
CID 115932549
2-(2-chloro-4-methylanilino)-3-nitrobenzoic acid
CID 115932151
2,6-diethyl-N-(3-ethylphenyl)aniline
CID 139833761

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylanilino)-3-nitrobenzoic acid?
The IUPAC name of 2-(3-ethylanilino)-3-nitrobenzoic acid (CID 115932132) is 2-(3-ethylanilino)-3-nitrobenzoic acid.
What is the SMILES notation for 2-(3-ethylanilino)-3-nitrobenzoic acid?
The canonical SMILES for 2-(3-ethylanilino)-3-nitrobenzoic acid is CCc1cccc(Nc2c(C(=O)O)cccc2[N+](=O)[O-])c1.
What is the InChIKey of 2-(3-ethylanilino)-3-nitrobenzoic acid?
The InChIKey is DUOGJNWRXJBDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-2-10-5-3-6-11(9-10)16-14-12(15(18)19)7-4-8-13(14)17(20)21/h3-9,16H,2H2,1H3,(H,18,19).
What are the key properties of 2-(3-ethylanilino)-3-nitrobenzoic acid?
2-(3-ethylanilino)-3-nitrobenzoic acid has a molecular weight of 286.29 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylanilino)-3-nitrobenzoic acid is sourced from PubChem (CID 115932132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).