6-fluoro-2-(3-nitrophenyl)-3H-quinazolin-4-one

C14H8FN3O3 — CID 135999586

IUPAC6-fluoro-2-(3-nitrophenyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2cccc([N+](=O)[O-])c2)nc2ccc(F)cc12
InChIInChI=1S/C14H8FN3O3/c15-9-4-5-12-11(7-9)14(19)17-13(16-12)8-2-1-3-10(6-8)18(20)21/h1-7H,(H,16,17,19)
InChIKeyBLIILFJPSNTREJ-UHFFFAOYSA-N
MW285.23 g/mol
LogP2.64
Rot. Bonds2

About 6-fluoro-2-(3-nitrophenyl)-3H-quinazolin-4-one

6-fluoro-2-(3-nitrophenyl)-3H-quinazolin-4-one (PubChem CID 135999586) has the molecular formula C14H8FN3O3 and a molecular weight of 285.23 g/mol. Its IUPAC name is 6-fluoro-2-(3-nitrophenyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-fluoro-2-(3-nitrophenyl)-3H-quinazolin-4-one
PubChem CID135999586
Molecular FormulaC14H8FN3O3
Molecular Weight285.23 g/mol
Exact Mass285.05
IUPAC Name6-fluoro-2-(3-nitrophenyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2cccc([N+](=O)[O-])c2)nc2ccc(F)cc12
InChIInChI=1S/C14H8FN3O3/c15-9-4-5-12-11(7-9)14(19)17-13(16-12)8-2-1-3-10(6-8)18(20)21/h1-7H,(H,16,17,19)
InChIKeyBLIILFJPSNTREJ-UHFFFAOYSA-N
XLogP2.64
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 52.64
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 6-fluoro-2-(3-nitrophenyl)-3H-quinazolin-4-one?
The IUPAC name of 6-fluoro-2-(3-nitrophenyl)-3H-quinazolin-4-one (CID 135999586) is 6-fluoro-2-(3-nitrophenyl)-3H-quinazolin-4-one.
What is the SMILES notation for 6-fluoro-2-(3-nitrophenyl)-3H-quinazolin-4-one?
The canonical SMILES for 6-fluoro-2-(3-nitrophenyl)-3H-quinazolin-4-one is O=c1[nH]c(-c2cccc([N+](=O)[O-])c2)nc2ccc(F)cc12.
What is the InChIKey of 6-fluoro-2-(3-nitrophenyl)-3H-quinazolin-4-one?
The InChIKey is BLIILFJPSNTREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8FN3O3/c15-9-4-5-12-11(7-9)14(19)17-13(16-12)8-2-1-3-10(6-8)18(20)21/h1-7H,(H,16,17,19).
What are the key properties of 6-fluoro-2-(3-nitrophenyl)-3H-quinazolin-4-one?
6-fluoro-2-(3-nitrophenyl)-3H-quinazolin-4-one has a molecular weight of 285.23 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-(3-nitrophenyl)-3H-quinazolin-4-one is sourced from PubChem (CID 135999586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).