8-nitro-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one

C15H8F3N3O3 — CID 172868971

IUPAC8-nitro-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C15H8F3N3O3/c16-15(17,18)9-6-4-8(5-7-9)13-19-12-10(14(22)20-13)2-1-3-11(12)21(23)24/h1-7H,(H,19,20,22)
InChIKeyDHHGYJRESXDLIW-UHFFFAOYSA-N
MW335.24 g/mol
LogP3.52
Rot. Bonds2

About 8-nitro-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one

8-nitro-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one (PubChem CID 172868971) has the molecular formula C15H8F3N3O3 and a molecular weight of 335.24 g/mol. Its IUPAC name is 8-nitro-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name8-nitro-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
PubChem CID172868971
Molecular FormulaC15H8F3N3O3
Molecular Weight335.24 g/mol
Exact Mass335.05
IUPAC Name8-nitro-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C15H8F3N3O3/c16-15(17,18)9-6-4-8(5-7-9)13-19-12-10(14(22)20-13)2-1-3-11(12)21(23)24/h1-7H,(H,19,20,22)
InChIKeyDHHGYJRESXDLIW-UHFFFAOYSA-N
XLogP3.52
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 8-nitro-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
The IUPAC name of 8-nitro-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one (CID 172868971) is 8-nitro-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 8-nitro-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
The canonical SMILES for 8-nitro-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one is O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c([N+](=O)[O-])cccc12.
What is the InChIKey of 8-nitro-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
The InChIKey is DHHGYJRESXDLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3N3O3/c16-15(17,18)9-6-4-8(5-7-9)13-19-12-10(14(22)20-13)2-1-3-11(12)21(23)24/h1-7H,(H,19,20,22).
What are the key properties of 8-nitro-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
8-nitro-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one has a molecular weight of 335.24 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 172868971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).