7-fluoro-3-oxoquinazolin-3-ium-2-one

C8H4FN2O2+ — CID 70179011

IUPAC7-fluoro-3-oxoquinazolin-3-ium-2-one
SMILESO=C1N=c2cc(F)ccc2=C[N+]1=O
InChIInChI=1S/C8H4FN2O2/c9-6-2-1-5-4-11(13)8(12)10-7(5)3-6/h1-4H/q+1
InChIKeyPLQWNNBEBVXFKC-UHFFFAOYSA-N
MW179.13 g/mol
LogP0.10
Rot. Bonds

About 7-fluoro-3-oxoquinazolin-3-ium-2-one

7-fluoro-3-oxoquinazolin-3-ium-2-one (PubChem CID 70179011) has the molecular formula C8H4FN2O2+ and a molecular weight of 179.13 g/mol. Its IUPAC name is 7-fluoro-3-oxoquinazolin-3-ium-2-one.

Molecular Properties

Compound Name7-fluoro-3-oxoquinazolin-3-ium-2-one
PubChem CID70179011
Molecular FormulaC8H4FN2O2+
Molecular Weight179.13 g/mol
Exact Mass179.03
IUPAC Name7-fluoro-3-oxoquinazolin-3-ium-2-one
SMILESO=C1N=c2cc(F)ccc2=C[N+]1=O
InChIInChI=1S/C8H4FN2O2/c9-6-2-1-5-4-11(13)8(12)10-7(5)3-6/h1-4H/q+1
InChIKeyPLQWNNBEBVXFKC-UHFFFAOYSA-N
XLogP0.10
TPSA49.51 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.13
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-oxoquinazolin-3-ium-2-one?
The IUPAC name of 7-fluoro-3-oxoquinazolin-3-ium-2-one (CID 70179011) is 7-fluoro-3-oxoquinazolin-3-ium-2-one.
What is the SMILES notation for 7-fluoro-3-oxoquinazolin-3-ium-2-one?
The canonical SMILES for 7-fluoro-3-oxoquinazolin-3-ium-2-one is O=C1N=c2cc(F)ccc2=C[N+]1=O.
What is the InChIKey of 7-fluoro-3-oxoquinazolin-3-ium-2-one?
The InChIKey is PLQWNNBEBVXFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4FN2O2/c9-6-2-1-5-4-11(13)8(12)10-7(5)3-6/h1-4H/q+1.
What are the key properties of 7-fluoro-3-oxoquinazolin-3-ium-2-one?
7-fluoro-3-oxoquinazolin-3-ium-2-one has a molecular weight of 179.13 g/mol, XLogP of 0.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-oxoquinazolin-3-ium-2-one is sourced from PubChem (CID 70179011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).