5-nitro-3-propyl-1H-quinazoline-2,4-dione

C11H11N3O4 — CID 125491506

IUPAC5-nitro-3-propyl-1H-quinazoline-2,4-dione
SMILESCCCn1c(=O)[nH]c2cccc([N+](=O)[O-])c2c1=O
InChIInChI=1S/C11H11N3O4/c1-2-6-13-10(15)9-7(12-11(13)16)4-3-5-8(9)14(17)18/h3-5H,2,6H2,1H3,(H,12,16)
InChIKeyHLMUSRSEEJYHOL-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.01
Rot. Bonds3

About 5-nitro-3-propyl-1H-quinazoline-2,4-dione

5-nitro-3-propyl-1H-quinazoline-2,4-dione (PubChem CID 125491506) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 5-nitro-3-propyl-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name5-nitro-3-propyl-1H-quinazoline-2,4-dione
PubChem CID125491506
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name5-nitro-3-propyl-1H-quinazoline-2,4-dione
SMILESCCCn1c(=O)[nH]c2cccc([N+](=O)[O-])c2c1=O
InChIInChI=1S/C11H11N3O4/c1-2-6-13-10(15)9-7(12-11(13)16)4-3-5-8(9)14(17)18/h3-5H,2,6H2,1H3,(H,12,16)
InChIKeyHLMUSRSEEJYHOL-UHFFFAOYSA-N
XLogP1.01
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.01
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 5-nitro-3-propyl-1H-quinazoline-2,4-dione?
The IUPAC name of 5-nitro-3-propyl-1H-quinazoline-2,4-dione (CID 125491506) is 5-nitro-3-propyl-1H-quinazoline-2,4-dione.
What is the SMILES notation for 5-nitro-3-propyl-1H-quinazoline-2,4-dione?
The canonical SMILES for 5-nitro-3-propyl-1H-quinazoline-2,4-dione is CCCn1c(=O)[nH]c2cccc([N+](=O)[O-])c2c1=O.
What is the InChIKey of 5-nitro-3-propyl-1H-quinazoline-2,4-dione?
The InChIKey is HLMUSRSEEJYHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-2-6-13-10(15)9-7(12-11(13)16)4-3-5-8(9)14(17)18/h3-5H,2,6H2,1H3,(H,12,16).
What are the key properties of 5-nitro-3-propyl-1H-quinazoline-2,4-dione?
5-nitro-3-propyl-1H-quinazoline-2,4-dione has a molecular weight of 249.23 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-propyl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 125491506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).