2-(2-nitrophenyl)propanoic acid

C9H9NO4 — CID 10954460

IUPAC2-(2-nitrophenyl)propanoic acid
SMILESCC(C(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO4/c1-6(9(11)12)7-4-2-3-5-8(7)10(13)14/h2-6H,1H3,(H,11,12)
InChIKeyBCYIUCVPTJDUPV-UHFFFAOYSA-N
MW195.17 g/mol
LogP1.78
Rot. Bonds3

About 2-(2-nitrophenyl)propanoic acid

2-(2-nitrophenyl)propanoic acid (PubChem CID 10954460) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is 2-(2-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-(2-nitrophenyl)propanoic acid
PubChem CID10954460
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name2-(2-nitrophenyl)propanoic acid
SMILESCC(C(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO4/c1-6(9(11)12)7-4-2-3-5-8(7)10(13)14/h2-6H,1H3,(H,11,12)
InChIKeyBCYIUCVPTJDUPV-UHFFFAOYSA-N
XLogP1.78
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(2-nitrophenyl)propanoic acid?
The IUPAC name of 2-(2-nitrophenyl)propanoic acid (CID 10954460) is 2-(2-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-(2-nitrophenyl)propanoic acid?
The canonical SMILES for 2-(2-nitrophenyl)propanoic acid is CC(C(=O)O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrophenyl)propanoic acid?
The InChIKey is BCYIUCVPTJDUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c1-6(9(11)12)7-4-2-3-5-8(7)10(13)14/h2-6H,1H3,(H,11,12).
What are the key properties of 2-(2-nitrophenyl)propanoic acid?
2-(2-nitrophenyl)propanoic acid has a molecular weight of 195.17 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)propanoic acid is sourced from PubChem (CID 10954460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).