3-(2,4-dinitrophenyl)quinazolin-4-one

C14H8N4O5 — CID 3089114

IUPAC3-(2,4-dinitrophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2ncn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H8N4O5/c19-14-10-3-1-2-4-11(10)15-8-16(14)12-6-5-9(17(20)21)7-13(12)18(22)23/h1-8H
InChIKeyYBWPTOOFOSPZLI-UHFFFAOYSA-N
MW312.24 g/mol
LogP2.20
Rot. Bonds3

About 3-(2,4-dinitrophenyl)quinazolin-4-one

3-(2,4-dinitrophenyl)quinazolin-4-one (PubChem CID 3089114) has the molecular formula C14H8N4O5 and a molecular weight of 312.24 g/mol. Its IUPAC name is 3-(2,4-dinitrophenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(2,4-dinitrophenyl)quinazolin-4-one
PubChem CID3089114
Molecular FormulaC14H8N4O5
Molecular Weight312.24 g/mol
Exact Mass312.05
IUPAC Name3-(2,4-dinitrophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2ncn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H8N4O5/c19-14-10-3-1-2-4-11(10)15-8-16(14)12-6-5-9(17(20)21)7-13(12)18(22)23/h1-8H
InChIKeyYBWPTOOFOSPZLI-UHFFFAOYSA-N
XLogP2.20
TPSA121.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2,4-dinitrophenyl)quinazolin-4-one?
The IUPAC name of 3-(2,4-dinitrophenyl)quinazolin-4-one (CID 3089114) is 3-(2,4-dinitrophenyl)quinazolin-4-one.
What is the SMILES notation for 3-(2,4-dinitrophenyl)quinazolin-4-one?
The canonical SMILES for 3-(2,4-dinitrophenyl)quinazolin-4-one is O=c1c2ccccc2ncn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 3-(2,4-dinitrophenyl)quinazolin-4-one?
The InChIKey is YBWPTOOFOSPZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O5/c19-14-10-3-1-2-4-11(10)15-8-16(14)12-6-5-9(17(20)21)7-13(12)18(22)23/h1-8H.
What are the key properties of 3-(2,4-dinitrophenyl)quinazolin-4-one?
3-(2,4-dinitrophenyl)quinazolin-4-one has a molecular weight of 312.24 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dinitrophenyl)quinazolin-4-one is sourced from PubChem (CID 3089114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).