2-(N-(4-ethylphenyl)anilino)-5-nitrobenzoic acid

C21H18N2O4 — CID 174453644

IUPAC2-(N-(4-ethylphenyl)anilino)-5-nitrobenzoic acid
SMILESCCc1ccc(N(c2ccccc2)c2ccc([N+](=O)[O-])cc2C(=O)O)cc1
InChIInChI=1S/C21H18N2O4/c1-2-15-8-10-17(11-9-15)22(16-6-4-3-5-7-16)20-13-12-18(23(26)27)14-19(20)21(24)25/h3-14H,2H2,1H3,(H,24,25)
InChIKeyYZSLSDKWYSXCTE-UHFFFAOYSA-N
MW362.39 g/mol
LogP5.33
Rot. Bonds6

About 2-(N-(4-ethylphenyl)anilino)-5-nitrobenzoic acid

2-(N-(4-ethylphenyl)anilino)-5-nitrobenzoic acid (PubChem CID 174453644) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-(N-(4-ethylphenyl)anilino)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(N-(4-ethylphenyl)anilino)-5-nitrobenzoic acid
PubChem CID174453644
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name2-(N-(4-ethylphenyl)anilino)-5-nitrobenzoic acid
SMILESCCc1ccc(N(c2ccccc2)c2ccc([N+](=O)[O-])cc2C(=O)O)cc1
InChIInChI=1S/C21H18N2O4/c1-2-15-8-10-17(11-9-15)22(16-6-4-3-5-7-16)20-13-12-18(23(26)27)14-19(20)21(24)25/h3-14H,2H2,1H3,(H,24,25)
InChIKeyYZSLSDKWYSXCTE-UHFFFAOYSA-N
XLogP5.33
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.39
LogP ≤ 55.33
H-Bond Donors ≤ 51
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

5-nitro-2-(N-propylanilino)benzoic acid
CID 54352931
ethyl 2-(N-aminoanilino)-5-nitrobenzoate
CID 71540909
4-nitro-1-N-(4-nitrophenyl)-1-N-phenylbenzene-1,2-diamine
CID 176657563
2-[cyclopentyl(methyl)amino]-5-nitrobenzoic acid
CID 43213288
2-[1-(dimethylamino)propan-2-yl-ethylamino]-5-nitrobenzoic acid
CID 103189292
N-(benzenesulfonyl)-N-(4-ethylphenyl)-3-nitrobenzamide
CID 19211368
1-ethyl-4-nitrobenzene;1-phenylethylbenzene
CID 145486394
azane;1-ethyl-4-nitrobenzene
CID 19043225
2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid
CID 154119897
2-(diethylaminomethyl)-5-nitrobenzoic acid
CID 165390204
N-(benzenesulfonyl)-N-(4-ethylphenyl)-4-nitrobenzamide
CID 19210767
2-(4-ethylanilino)-3,5-dinitrobenzoic acid
CID 132591570

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-ethylphenyl)anilino)-5-nitrobenzoic acid?
The IUPAC name of 2-(N-(4-ethylphenyl)anilino)-5-nitrobenzoic acid (CID 174453644) is 2-(N-(4-ethylphenyl)anilino)-5-nitrobenzoic acid.
What is the SMILES notation for 2-(N-(4-ethylphenyl)anilino)-5-nitrobenzoic acid?
The canonical SMILES for 2-(N-(4-ethylphenyl)anilino)-5-nitrobenzoic acid is CCc1ccc(N(c2ccccc2)c2ccc([N+](=O)[O-])cc2C(=O)O)cc1.
What is the InChIKey of 2-(N-(4-ethylphenyl)anilino)-5-nitrobenzoic acid?
The InChIKey is YZSLSDKWYSXCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-2-15-8-10-17(11-9-15)22(16-6-4-3-5-7-16)20-13-12-18(23(26)27)14-19(20)21(24)25/h3-14H,2H2,1H3,(H,24,25).
What are the key properties of 2-(N-(4-ethylphenyl)anilino)-5-nitrobenzoic acid?
2-(N-(4-ethylphenyl)anilino)-5-nitrobenzoic acid has a molecular weight of 362.39 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-ethylphenyl)anilino)-5-nitrobenzoic acid is sourced from PubChem (CID 174453644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).