2-(2-amino-1-nitro-2-oxo-1-phenylethyl)benzoic acid

C15H12N2O5 — CID 87379039

IUPAC2-(2-amino-1-nitro-2-oxo-1-phenylethyl)benzoic acid
SMILESNC(=O)C(c1ccccc1)(c1ccccc1C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C15H12N2O5/c16-14(20)15(17(21)22,10-6-2-1-3-7-10)12-9-5-4-8-11(12)13(18)19/h1-9H,(H2,16,20)(H,18,19)
InChIKeyXUFAFEQURYYXTG-UHFFFAOYSA-N
MW300.27 g/mol
LogP1.39
Rot. Bonds5

About 2-(2-amino-1-nitro-2-oxo-1-phenylethyl)benzoic acid

2-(2-amino-1-nitro-2-oxo-1-phenylethyl)benzoic acid (PubChem CID 87379039) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is 2-(2-amino-1-nitro-2-oxo-1-phenylethyl)benzoic acid.

Molecular Properties

Compound Name2-(2-amino-1-nitro-2-oxo-1-phenylethyl)benzoic acid
PubChem CID87379039
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC Name2-(2-amino-1-nitro-2-oxo-1-phenylethyl)benzoic acid
SMILESNC(=O)C(c1ccccc1)(c1ccccc1C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C15H12N2O5/c16-14(20)15(17(21)22,10-6-2-1-3-7-10)12-9-5-4-8-11(12)13(18)19/h1-9H,(H2,16,20)(H,18,19)
InChIKeyXUFAFEQURYYXTG-UHFFFAOYSA-N
XLogP1.39
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 51.39
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

2-(1-hydroxy-2-oxo-1-phenylethyl)benzoic acid
CID 139999915
3-[diamino(phenyl)methyl]phthalic acid
CID 140943111
benzene;2-nitrobenzoic acid
CID 19891435
2-hydroxy-3-tritylbenzoic acid
CID 19779155
(2-aminophenyl)-nitro-phenylmethanol
CID 163711864
2-amino-2-hydroxy-2-phenylacetamide
CID 149436781
silver 2,2-dinitro-2-phenylacetate
CID 87172221
2-(2-sulfanylpropan-2-yl)benzoic acid
CID 91874166
2-hydroxy-2-(4-nitrophenyl)-2-phenylacetamide
CID 18510702
2-amino-2-nitro-1,2-diphenylethanone
CID 174848999
2-hydroxy-2-methylpropanamide;nitrobenzene
CID 174384140
sodium;hydride;2-nitrobenzoic acid
CID 173210089

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1-nitro-2-oxo-1-phenylethyl)benzoic acid?
The IUPAC name of 2-(2-amino-1-nitro-2-oxo-1-phenylethyl)benzoic acid (CID 87379039) is 2-(2-amino-1-nitro-2-oxo-1-phenylethyl)benzoic acid.
What is the SMILES notation for 2-(2-amino-1-nitro-2-oxo-1-phenylethyl)benzoic acid?
The canonical SMILES for 2-(2-amino-1-nitro-2-oxo-1-phenylethyl)benzoic acid is NC(=O)C(c1ccccc1)(c1ccccc1C(=O)O)[N+](=O)[O-].
What is the InChIKey of 2-(2-amino-1-nitro-2-oxo-1-phenylethyl)benzoic acid?
The InChIKey is XUFAFEQURYYXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5/c16-14(20)15(17(21)22,10-6-2-1-3-7-10)12-9-5-4-8-11(12)13(18)19/h1-9H,(H2,16,20)(H,18,19).
What are the key properties of 2-(2-amino-1-nitro-2-oxo-1-phenylethyl)benzoic acid?
2-(2-amino-1-nitro-2-oxo-1-phenylethyl)benzoic acid has a molecular weight of 300.27 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1-nitro-2-oxo-1-phenylethyl)benzoic acid is sourced from PubChem (CID 87379039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).