3-(3-methylphenyl)-2-(4-nitro-2-pyridinyl)propanoic acid

C15H14N2O4 — CID 104572614

IUPAC3-(3-methylphenyl)-2-(4-nitro-2-pyridinyl)propanoic acid
SMILESCc1cccc(CC(C(=O)O)c2cc([N+](=O)[O-])ccn2)c1
InChIInChI=1S/C15H14N2O4/c1-10-3-2-4-11(7-10)8-13(15(18)19)14-9-12(17(20)21)5-6-16-14/h2-7,9,13H,8H2,1H3,(H,18,19)
InChIKeyWIIBAXKLXWXSSY-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.71
Rot. Bonds5

About 3-(3-methylphenyl)-2-(4-nitro-2-pyridinyl)propanoic acid

3-(3-methylphenyl)-2-(4-nitro-2-pyridinyl)propanoic acid (PubChem CID 104572614) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3-(3-methylphenyl)-2-(4-nitro-2-pyridinyl)propanoic acid.

Molecular Properties

Compound Name3-(3-methylphenyl)-2-(4-nitro-2-pyridinyl)propanoic acid
PubChem CID104572614
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name3-(3-methylphenyl)-2-(4-nitro-2-pyridinyl)propanoic acid
SMILESCc1cccc(CC(C(=O)O)c2cc([N+](=O)[O-])ccn2)c1
InChIInChI=1S/C15H14N2O4/c1-10-3-2-4-11(7-10)8-13(15(18)19)14-9-12(17(20)21)5-6-16-14/h2-7,9,13H,8H2,1H3,(H,18,19)
InChIKeyWIIBAXKLXWXSSY-UHFFFAOYSA-N
XLogP2.71
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.71
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

4-methyl-2-(4-nitro-2-pyridinyl)pentanoic acid
CID 104571672
3-(2-fluorophenyl)-2-(4-nitro-2-pyridinyl)propanoic acid
CID 104573253
3-(3-methylphenyl)-2-(6-propan-2-ylpyrimidin-4-yl)propanoic acid
CID 104572647
2-[2-(dimethylamino)pyrimidin-4-yl]-3-(3-methylphenyl)propanoic acid
CID 104572640
3-(3-methylphenyl)-2-(5-methyl-2-pyridinyl)propanoic acid
CID 104572623
2-(5-methoxy-2-pyridinyl)-3-(3-methylphenyl)propanoic acid
CID 106505340
2-(5-nitro-2-pyridinyl)-3-phenylpropanoic acid
CID 104571604
3-(3-methylphenyl)-2-pyrazolo[1,5-a]pyrimidin-5-ylpropanoic acid
CID 104572631
1-methyl-3-[(3-nitrophenyl)methyl]benzene
CID 18724473
(2R)-2-[(3-methylphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid
CID 7728615
2-(2-methyl-4-propoxyphenyl)-3-(3-nitrophenyl)propanoic acid
CID 112721288
2-(5-methyl-1,3,4-oxadiazol-2-yl)-3-(3-methylphenyl)propanoic acid
CID 82020844

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-2-(4-nitro-2-pyridinyl)propanoic acid?
The IUPAC name of 3-(3-methylphenyl)-2-(4-nitro-2-pyridinyl)propanoic acid (CID 104572614) is 3-(3-methylphenyl)-2-(4-nitro-2-pyridinyl)propanoic acid.
What is the SMILES notation for 3-(3-methylphenyl)-2-(4-nitro-2-pyridinyl)propanoic acid?
The canonical SMILES for 3-(3-methylphenyl)-2-(4-nitro-2-pyridinyl)propanoic acid is Cc1cccc(CC(C(=O)O)c2cc([N+](=O)[O-])ccn2)c1.
What is the InChIKey of 3-(3-methylphenyl)-2-(4-nitro-2-pyridinyl)propanoic acid?
The InChIKey is WIIBAXKLXWXSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-10-3-2-4-11(7-10)8-13(15(18)19)14-9-12(17(20)21)5-6-16-14/h2-7,9,13H,8H2,1H3,(H,18,19).
What are the key properties of 3-(3-methylphenyl)-2-(4-nitro-2-pyridinyl)propanoic acid?
3-(3-methylphenyl)-2-(4-nitro-2-pyridinyl)propanoic acid has a molecular weight of 286.29 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-2-(4-nitro-2-pyridinyl)propanoic acid is sourced from PubChem (CID 104572614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).