5-nitro-2-(2-phenylethylamino)benzoic acid

C15H14N2O4 — CID 2725582

IUPAC5-nitro-2-(2-phenylethylamino)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1NCCc1ccccc1
InChIInChI=1S/C15H14N2O4/c18-15(19)13-10-12(17(20)21)6-7-14(13)16-9-8-11-4-2-1-3-5-11/h1-7,10,16H,8-9H2,(H,18,19)
InChIKeyIJRKLHTZAIFUTB-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.95
Rot. Bonds6

About 5-nitro-2-(2-phenylethylamino)benzoic acid

5-nitro-2-(2-phenylethylamino)benzoic acid (PubChem CID 2725582) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 5-nitro-2-(2-phenylethylamino)benzoic acid.

Molecular Properties

Compound Name5-nitro-2-(2-phenylethylamino)benzoic acid
PubChem CID2725582
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name5-nitro-2-(2-phenylethylamino)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1NCCc1ccccc1
InChIInChI=1S/C15H14N2O4/c18-15(19)13-10-12(17(20)21)6-7-14(13)16-9-8-11-4-2-1-3-5-11/h1-7,10,16H,8-9H2,(H,18,19)
InChIKeyIJRKLHTZAIFUTB-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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(2-phenylethylamino)benzoic acid?
The IUPAC name of 5-nitro-2-(2-phenylethylamino)benzoic acid (CID 2725582) is 5-nitro-2-(2-phenylethylamino)benzoic acid.
What is the SMILES notation for 5-nitro-2-(2-phenylethylamino)benzoic acid?
The canonical SMILES for 5-nitro-2-(2-phenylethylamino)benzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1NCCc1ccccc1.
What is the InChIKey of 5-nitro-2-(2-phenylethylamino)benzoic acid?
The InChIKey is IJRKLHTZAIFUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c18-15(19)13-10-12(17(20)21)6-7-14(13)16-9-8-11-4-2-1-3-5-11/h1-7,10,16H,8-9H2,(H,18,19).
What are the key properties of 5-nitro-2-(2-phenylethylamino)benzoic acid?
5-nitro-2-(2-phenylethylamino)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 5-nitro-2-(2-phenylethylamino)benzoic acid is sourced from PubChem (CID 2725582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).