3-[2-(3-nitroanilino)ethyl]benzoic acid

C15H14N2O4 — CID 63794948

IUPAC3-[2-(3-nitroanilino)ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCNc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H14N2O4/c18-15(19)12-4-1-3-11(9-12)7-8-16-13-5-2-6-14(10-13)17(20)21/h1-6,9-10,16H,7-8H2,(H,18,19)
InChIKeyAIOYNGWBGAAMQZ-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.95
Rot. Bonds6

About 3-[2-(3-nitroanilino)ethyl]benzoic acid

3-[2-(3-nitroanilino)ethyl]benzoic acid (PubChem CID 63794948) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3-[2-(3-nitroanilino)ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(3-nitroanilino)ethyl]benzoic acid
PubChem CID63794948
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name3-[2-(3-nitroanilino)ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCNc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H14N2O4/c18-15(19)12-4-1-3-11(9-12)7-8-16-13-5-2-6-14(10-13)17(20)21/h1-6,9-10,16H,7-8H2,(H,18,19)
InChIKeyAIOYNGWBGAAMQZ-UHFFFAOYSA-N
XLogP2.95
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.95
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

3-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid
CID 174267130
3-(2-phenylethylamino)benzoic acid
CID 43139401
3-(3-nitroanilino)propanoic acid
CID 3428930
3-[2-(pyridin-4-ylamino)ethyl]benzoic acid
CID 55236658
3-N-[3-(3-nitrophenyl)propyl]benzene-1,3-diamine;2,2,2-trifluoroacetic acid
CID 66897465
3-(3-nitroanilino)propanamide
CID 21238871
3-(3-nitroanilino)propan-1-ol
CID 13409919
3-[2-(3-cyano-4-nitroanilino)ethyl]benzamide
CID 75523656
3-(2-nitroethyl)benzoic acid
CID 55250732
3-[2-(4-chlorophenyl)ethylamino]benzoic acid
CID 82538719
3-[(3-nitrophenoxy)methyl]benzoic acid
CID 14974400
3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride
CID 67278750

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-nitroanilino)ethyl]benzoic acid?
The IUPAC name of 3-[2-(3-nitroanilino)ethyl]benzoic acid (CID 63794948) is 3-[2-(3-nitroanilino)ethyl]benzoic acid.
What is the SMILES notation for 3-[2-(3-nitroanilino)ethyl]benzoic acid?
The canonical SMILES for 3-[2-(3-nitroanilino)ethyl]benzoic acid is O=C(O)c1cccc(CCNc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-[2-(3-nitroanilino)ethyl]benzoic acid?
The InChIKey is AIOYNGWBGAAMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c18-15(19)12-4-1-3-11(9-12)7-8-16-13-5-2-6-14(10-13)17(20)21/h1-6,9-10,16H,7-8H2,(H,18,19).
What are the key properties of 3-[2-(3-nitroanilino)ethyl]benzoic acid?
3-[2-(3-nitroanilino)ethyl]benzoic acid has a molecular weight of 286.29 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-nitroanilino)ethyl]benzoic acid is sourced from PubChem (CID 63794948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).