3-[4-(3-nitro-2-pyridinyl)phenyl]propanoic acid

C14H12N2O4 — CID 70658634

IUPAC3-[4-(3-nitro-2-pyridinyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ncccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O4/c17-13(18)8-5-10-3-6-11(7-4-10)14-12(16(19)20)2-1-9-15-14/h1-4,6-7,9H,5,8H2,(H,17,18)
InChIKeyZEZSHFYFFOSMDK-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.67
Rot. Bonds5

About 3-[4-(3-nitro-2-pyridinyl)phenyl]propanoic acid

3-[4-(3-nitro-2-pyridinyl)phenyl]propanoic acid (PubChem CID 70658634) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 3-[4-(3-nitro-2-pyridinyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-nitro-2-pyridinyl)phenyl]propanoic acid
PubChem CID70658634
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name3-[4-(3-nitro-2-pyridinyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ncccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O4/c17-13(18)8-5-10-3-6-11(7-4-10)14-12(16(19)20)2-1-9-15-14/h1-4,6-7,9H,5,8H2,(H,17,18)
InChIKeyZEZSHFYFFOSMDK-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
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-[2-(3-nitro-2-pyridinyl)ethynyl]phenyl]propanoic acid
CID 54757515
4-[2-[(3-nitro-2-pyridinyl)amino]ethyl]benzoic acid
CID 43227037
3-[4-(4-pyridin-3-ylphenyl)phenyl]propanoic acid
CID 171697660
4-(3-nitro-2-pyridinyl)but-3-enoic acid
CID 170483530
3-(3-methyl-4-nitrophenyl)propanoic acid
CID 19974538
2-(3-fluoro-4-methylphenyl)-3-nitropyridine
CID 22106528
ethane;3-(4-phenylphenyl)propanoic acid
CID 91257280
3-[5-(2-nitrophenyl)-2-phenylmethoxyphenyl]propanoic acid
CID 24804842
3-[3-naphthalen-2-yl-5-nitro-4-(3-phenylpropoxy)phenyl]propanoic acid
CID 68826828
3-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanoic acid
CID 43522294
3-[4-(5-bromopyrimidin-2-yl)phenyl]propanoic acid
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3-[4-(pyridin-2-ylmethyl)phenyl]propanoic acid
CID 19840714

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-nitro-2-pyridinyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(3-nitro-2-pyridinyl)phenyl]propanoic acid (CID 70658634) is 3-[4-(3-nitro-2-pyridinyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(3-nitro-2-pyridinyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(3-nitro-2-pyridinyl)phenyl]propanoic acid is O=C(O)CCc1ccc(-c2ncccc2[N+](=O)[O-])cc1.
What is the InChIKey of 3-[4-(3-nitro-2-pyridinyl)phenyl]propanoic acid?
The InChIKey is ZEZSHFYFFOSMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c17-13(18)8-5-10-3-6-11(7-4-10)14-12(16(19)20)2-1-9-15-14/h1-4,6-7,9H,5,8H2,(H,17,18).
What are the key properties of 3-[4-(3-nitro-2-pyridinyl)phenyl]propanoic acid?
3-[4-(3-nitro-2-pyridinyl)phenyl]propanoic acid has a molecular weight of 272.26 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-nitro-2-pyridinyl)phenyl]propanoic acid is sourced from PubChem (CID 70658634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).