3-[4-(4-nitrophenyl)pyrimidin-2-yl]propanoic acid

C13H11N3O4 — CID 22115318

IUPAC3-[4-(4-nitrophenyl)pyrimidin-2-yl]propanoic acid
SMILESO=C(O)CCc1nccc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H11N3O4/c17-13(18)6-5-12-14-8-7-11(15-12)9-1-3-10(4-2-9)16(19)20/h1-4,7-8H,5-6H2,(H,17,18)
InChIKeyAQRUIUIUTPSZGO-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.07
Rot. Bonds5

About 3-[4-(4-nitrophenyl)pyrimidin-2-yl]propanoic acid

3-[4-(4-nitrophenyl)pyrimidin-2-yl]propanoic acid (PubChem CID 22115318) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is 3-[4-(4-nitrophenyl)pyrimidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-nitrophenyl)pyrimidin-2-yl]propanoic acid
PubChem CID22115318
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Name3-[4-(4-nitrophenyl)pyrimidin-2-yl]propanoic acid
SMILESO=C(O)CCc1nccc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H11N3O4/c17-13(18)6-5-12-14-8-7-11(15-12)9-1-3-10(4-2-9)16(19)20/h1-4,7-8H,5-6H2,(H,17,18)
InChIKeyAQRUIUIUTPSZGO-UHFFFAOYSA-N
XLogP2.07
TPSA106.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[4-(4-nitrophenyl)pyrimidin-2-yl]propanoic acid?
The IUPAC name of 3-[4-(4-nitrophenyl)pyrimidin-2-yl]propanoic acid (CID 22115318) is 3-[4-(4-nitrophenyl)pyrimidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-(4-nitrophenyl)pyrimidin-2-yl]propanoic acid?
The canonical SMILES for 3-[4-(4-nitrophenyl)pyrimidin-2-yl]propanoic acid is O=C(O)CCc1nccc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 3-[4-(4-nitrophenyl)pyrimidin-2-yl]propanoic acid?
The InChIKey is AQRUIUIUTPSZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c17-13(18)6-5-12-14-8-7-11(15-12)9-1-3-10(4-2-9)16(19)20/h1-4,7-8H,5-6H2,(H,17,18).
What are the key properties of 3-[4-(4-nitrophenyl)pyrimidin-2-yl]propanoic acid?
3-[4-(4-nitrophenyl)pyrimidin-2-yl]propanoic acid has a molecular weight of 273.25 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-nitrophenyl)pyrimidin-2-yl]propanoic acid is sourced from PubChem (CID 22115318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).