2-chloro-7-fluoro-4aH-quinazolin-4-one

C8H4ClFN2O — CID 71302517

IUPAC2-chloro-7-fluoro-4aH-quinazolin-4-one
SMILESO=C1N=C(Cl)N=C2C=C(F)C=CC12
InChIInChI=1S/C8H4ClFN2O/c9-8-11-6-3-4(10)1-2-5(6)7(13)12-8/h1-3,5H
InChIKeyVSSDMYDIDLPAGO-UHFFFAOYSA-N
MW198.58 g/mol
LogP1.60
Rot. Bonds

About 2-chloro-7-fluoro-4aH-quinazolin-4-one

2-chloro-7-fluoro-4aH-quinazolin-4-one (PubChem CID 71302517) has the molecular formula C8H4ClFN2O and a molecular weight of 198.58 g/mol. Its IUPAC name is 2-chloro-7-fluoro-4aH-quinazolin-4-one.

Molecular Properties

Compound Name2-chloro-7-fluoro-4aH-quinazolin-4-one
PubChem CID71302517
Molecular FormulaC8H4ClFN2O
Molecular Weight198.58 g/mol
Exact Mass198.00
IUPAC Name2-chloro-7-fluoro-4aH-quinazolin-4-one
SMILESO=C1N=C(Cl)N=C2C=C(F)C=CC12
InChIInChI=1S/C8H4ClFN2O/c9-8-11-6-3-4(10)1-2-5(6)7(13)12-8/h1-3,5H
InChIKeyVSSDMYDIDLPAGO-UHFFFAOYSA-N
XLogP1.60
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.58
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

6-Chloro-5-iodo-4(4aH)-quinazolinone
CID 374002
7-Fluoroquinazolin-4(4aH)-one
CID 71304042
2-chloro-6-fluoro-6H-quinazolin-4-one
CID 71302510
2-chloro-6-fluoro-4aH-quinazolin-4-one
CID 71650346
6-Fluoro-4(4aH)-quinazolinone
CID 71650446
7-fluoro-6-methyl-4aH-quinazolin-4-one
CID 72245701
2,7-dichloro-6-fluoro-4aH-quinazolin-4-one
CID 72256640
5,8-difluoro-4aH-quinazolin-4-one
CID 72534678
6,7-difluoro-2-methyl-4aH-quinazolin-4-one
CID 72556741
7-(trifluoromethyl)-4aH-quinazolin-4-one
CID 72733956
6-(trifluoromethyl)-4aH-quinazolin-4-one
CID 72737856
2-amino-5-(trifluoromethyl)-4aH-quinazolin-4-one
CID 72739866

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-fluoro-4aH-quinazolin-4-one?
The IUPAC name of 2-chloro-7-fluoro-4aH-quinazolin-4-one (CID 71302517) is 2-chloro-7-fluoro-4aH-quinazolin-4-one.
What is the SMILES notation for 2-chloro-7-fluoro-4aH-quinazolin-4-one?
The canonical SMILES for 2-chloro-7-fluoro-4aH-quinazolin-4-one is O=C1N=C(Cl)N=C2C=C(F)C=CC12.
What is the InChIKey of 2-chloro-7-fluoro-4aH-quinazolin-4-one?
The InChIKey is VSSDMYDIDLPAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClFN2O/c9-8-11-6-3-4(10)1-2-5(6)7(13)12-8/h1-3,5H.
What are the key properties of 2-chloro-7-fluoro-4aH-quinazolin-4-one?
2-chloro-7-fluoro-4aH-quinazolin-4-one has a molecular weight of 198.58 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-fluoro-4aH-quinazolin-4-one is sourced from PubChem (CID 71302517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).