2-(5-nitro-2-pyridinyl)-3-phenylpropanoic acid

C14H12N2O4 — CID 104571604

IUPAC2-(5-nitro-2-pyridinyl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C14H12N2O4/c17-14(18)12(8-10-4-2-1-3-5-10)13-7-6-11(9-15-13)16(19)20/h1-7,9,12H,8H2,(H,17,18)
InChIKeyCIUUEDVXWGQRJY-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.40
Rot. Bonds5

About 2-(5-nitro-2-pyridinyl)-3-phenylpropanoic acid

2-(5-nitro-2-pyridinyl)-3-phenylpropanoic acid (PubChem CID 104571604) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 2-(5-nitro-2-pyridinyl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(5-nitro-2-pyridinyl)-3-phenylpropanoic acid
PubChem CID104571604
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name2-(5-nitro-2-pyridinyl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C14H12N2O4/c17-14(18)12(8-10-4-2-1-3-5-10)13-7-6-11(9-15-13)16(19)20/h1-7,9,12H,8H2,(H,17,18)
InChIKeyCIUUEDVXWGQRJY-UHFFFAOYSA-N
XLogP2.40
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.40
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

3-(4-bromophenyl)-2-(5-nitro-2-pyridinyl)propanoic acid
CID 104572581
4-methyl-2-(5-nitro-2-pyridinyl)pentanoic acid
CID 104571787
3-(1,2-diphenylethoxy)-2-(5-nitro-2-pyridinyl)-3-oxopropanoic acid
CID 69115443
3-phenyl-2-pyrimidin-4-ylpropanoic acid
CID 104571562
2-(2-fluoro-4-nitrophenyl)-3-phenylpropanoic acid
CID 104571575
3,3-dimethyl-2-(5-nitro-2-pyridinyl)butanoic acid
CID 118156200
2-(2-chlorophenyl)-3-(4-nitrophenyl)propanoic acid
CID 79434530
2-(4-chlorophenyl)-3-(4-nitrophenyl)propanoic acid
CID 79430528
3-(3-methylphenyl)-2-(4-nitro-2-pyridinyl)propanoic acid
CID 104572614
2-(3-nitro-4-pyridinyl)-3-phenylpropanoic acid
CID 104571521
2-(5-chloro-3-nitro-2-pyridinyl)-3-phenylpropanoic acid
CID 104571553
(2S)-2,3-diphenylpropanoic acid
CID 737125

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitro-2-pyridinyl)-3-phenylpropanoic acid?
The IUPAC name of 2-(5-nitro-2-pyridinyl)-3-phenylpropanoic acid (CID 104571604) is 2-(5-nitro-2-pyridinyl)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(5-nitro-2-pyridinyl)-3-phenylpropanoic acid?
The canonical SMILES for 2-(5-nitro-2-pyridinyl)-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 2-(5-nitro-2-pyridinyl)-3-phenylpropanoic acid?
The InChIKey is CIUUEDVXWGQRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c17-14(18)12(8-10-4-2-1-3-5-10)13-7-6-11(9-15-13)16(19)20/h1-7,9,12H,8H2,(H,17,18).
What are the key properties of 2-(5-nitro-2-pyridinyl)-3-phenylpropanoic acid?
2-(5-nitro-2-pyridinyl)-3-phenylpropanoic acid has a molecular weight of 272.26 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitro-2-pyridinyl)-3-phenylpropanoic acid is sourced from PubChem (CID 104571604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).