2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid

C10H7N3O5 — CID 2476040

IUPAC2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid
SMILESO=C(O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C10H7N3O5/c14-9(15)4-12-5-11-8-2-1-6(13(17)18)3-7(8)10(12)16/h1-3,5H,4H2,(H,14,15)
InChIKeyZWIZJEAIFPFNRX-UHFFFAOYSA-N
MW249.18 g/mol
LogP0.39
Rot. Bonds3

About 2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid

2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid (PubChem CID 2476040) has the molecular formula C10H7N3O5 and a molecular weight of 249.18 g/mol. Its IUPAC name is 2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid
PubChem CID2476040
Molecular FormulaC10H7N3O5
Molecular Weight249.18 g/mol
Exact Mass249.04
IUPAC Name2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid
SMILESO=C(O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C10H7N3O5/c14-9(15)4-12-5-11-8-2-1-6(13(17)18)3-7(8)10(12)16/h1-3,5H,4H2,(H,14,15)
InChIKeyZWIZJEAIFPFNRX-UHFFFAOYSA-N
XLogP0.39
TPSA115.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.18
LogP ≤ 50.39
H-Bond Donors ≤ 51
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-(6-nitro-4-oxoquinazolin-3-yl)acetic acid?
The IUPAC name of 2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid (CID 2476040) is 2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid.
What is the SMILES notation for 2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid?
The canonical SMILES for 2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid is O=C(O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O.
What is the InChIKey of 2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid?
The InChIKey is ZWIZJEAIFPFNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O5/c14-9(15)4-12-5-11-8-2-1-6(13(17)18)3-7(8)10(12)16/h1-3,5H,4H2,(H,14,15).
What are the key properties of 2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid?
2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid has a molecular weight of 249.18 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid is sourced from PubChem (CID 2476040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).