6-bromo-8-chloro-2-(1-fluorocyclopropyl)-3H-quinazolin-4-one

C11H7BrClFN2O — CID 136993077

IUPAC6-bromo-8-chloro-2-(1-fluorocyclopropyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(C2(F)CC2)nc2c(Cl)cc(Br)cc12
InChIInChI=1S/C11H7BrClFN2O/c12-5-3-6-8(7(13)4-5)15-10(16-9(6)17)11(14)1-2-11/h3-4H,1-2H2,(H,15,16,17)
InChIKeyWJRBUYGVZZWHSC-UHFFFAOYSA-N
MW317.55 g/mol
LogP3.30
Rot. Bonds1

About 6-bromo-8-chloro-2-(1-fluorocyclopropyl)-3H-quinazolin-4-one

6-bromo-8-chloro-2-(1-fluorocyclopropyl)-3H-quinazolin-4-one (PubChem CID 136993077) has the molecular formula C11H7BrClFN2O and a molecular weight of 317.55 g/mol. Its IUPAC name is 6-bromo-8-chloro-2-(1-fluorocyclopropyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-8-chloro-2-(1-fluorocyclopropyl)-3H-quinazolin-4-one
PubChem CID136993077
Molecular FormulaC11H7BrClFN2O
Molecular Weight317.55 g/mol
Exact Mass315.94
IUPAC Name6-bromo-8-chloro-2-(1-fluorocyclopropyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(C2(F)CC2)nc2c(Cl)cc(Br)cc12
InChIInChI=1S/C11H7BrClFN2O/c12-5-3-6-8(7(13)4-5)15-10(16-9(6)17)11(14)1-2-11/h3-4H,1-2H2,(H,15,16,17)
InChIKeyWJRBUYGVZZWHSC-UHFFFAOYSA-N
XLogP3.30
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.55
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-chloro-2-(1-fluorocyclopropyl)-3H-quinazolin-4-one?
The IUPAC name of 6-bromo-8-chloro-2-(1-fluorocyclopropyl)-3H-quinazolin-4-one (CID 136993077) is 6-bromo-8-chloro-2-(1-fluorocyclopropyl)-3H-quinazolin-4-one.
What is the SMILES notation for 6-bromo-8-chloro-2-(1-fluorocyclopropyl)-3H-quinazolin-4-one?
The canonical SMILES for 6-bromo-8-chloro-2-(1-fluorocyclopropyl)-3H-quinazolin-4-one is O=c1[nH]c(C2(F)CC2)nc2c(Cl)cc(Br)cc12.
What is the InChIKey of 6-bromo-8-chloro-2-(1-fluorocyclopropyl)-3H-quinazolin-4-one?
The InChIKey is WJRBUYGVZZWHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClFN2O/c12-5-3-6-8(7(13)4-5)15-10(16-9(6)17)11(14)1-2-11/h3-4H,1-2H2,(H,15,16,17).
What are the key properties of 6-bromo-8-chloro-2-(1-fluorocyclopropyl)-3H-quinazolin-4-one?
6-bromo-8-chloro-2-(1-fluorocyclopropyl)-3H-quinazolin-4-one has a molecular weight of 317.55 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-chloro-2-(1-fluorocyclopropyl)-3H-quinazolin-4-one is sourced from PubChem (CID 136993077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).