2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(4-nitrophenyl)propanoic acid

C17H13N3O6 — CID 70276754

IUPAC2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(4-nitrophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc([N+](=O)[O-])cc1)n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C17H13N3O6/c21-15-12-3-1-2-4-13(12)18-17(24)19(15)14(16(22)23)9-10-5-7-11(8-6-10)20(25)26/h1-8,14H,9H2,(H,18,24)(H,22,23)
InChIKeyXPRITUGTBGCVMF-UHFFFAOYSA-N
MW355.31 g/mol
LogP1.47
Rot. Bonds5

About 2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(4-nitrophenyl)propanoic acid

2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(4-nitrophenyl)propanoic acid (PubChem CID 70276754) has the molecular formula C17H13N3O6 and a molecular weight of 355.31 g/mol. Its IUPAC name is 2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(4-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(4-nitrophenyl)propanoic acid
PubChem CID70276754
Molecular FormulaC17H13N3O6
Molecular Weight355.31 g/mol
Exact Mass355.08
IUPAC Name2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(4-nitrophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc([N+](=O)[O-])cc1)n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C17H13N3O6/c21-15-12-3-1-2-4-13(12)18-17(24)19(15)14(16(22)23)9-10-5-7-11(8-6-10)20(25)26/h1-8,14H,9H2,(H,18,24)(H,22,23)
InChIKeyXPRITUGTBGCVMF-UHFFFAOYSA-N
XLogP1.47
TPSA135.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2,4-dioxo-1H-quinazolin-3-yl)-3-(4-nitrophenyl)propanoic acid?
The IUPAC name of 2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(4-nitrophenyl)propanoic acid (CID 70276754) is 2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(4-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(4-nitrophenyl)propanoic acid?
The canonical SMILES for 2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(4-nitrophenyl)propanoic acid is O=C(O)C(Cc1ccc([N+](=O)[O-])cc1)n1c(=O)[nH]c2ccccc2c1=O.
What is the InChIKey of 2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(4-nitrophenyl)propanoic acid?
The InChIKey is XPRITUGTBGCVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O6/c21-15-12-3-1-2-4-13(12)18-17(24)19(15)14(16(22)23)9-10-5-7-11(8-6-10)20(25)26/h1-8,14H,9H2,(H,18,24)(H,22,23).
What are the key properties of 2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(4-nitrophenyl)propanoic acid?
2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(4-nitrophenyl)propanoic acid has a molecular weight of 355.31 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(4-nitrophenyl)propanoic acid is sourced from PubChem (CID 70276754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).