7-bromo-2,6-dichloro-5,8-difluoro-3H-quinazolin-4-one

C8HBrCl2F2N2O — CID 164875973

IUPAC7-bromo-2,6-dichloro-5,8-difluoro-3H-quinazolin-4-one
SMILESO=c1[nH]c(Cl)nc2c(F)c(Br)c(Cl)c(F)c12
InChIInChI=1S/C8HBrCl2F2N2O/c9-2-3(10)4(12)1-6(5(2)13)14-8(11)15-7(1)16/h(H,14,15,16)
InChIKeyRIJGJCBKSVIKAE-UHFFFAOYSA-N
MW329.92 g/mol
LogP3.27
Rot. Bonds

About 7-bromo-2,6-dichloro-5,8-difluoro-3H-quinazolin-4-one

7-bromo-2,6-dichloro-5,8-difluoro-3H-quinazolin-4-one (PubChem CID 164875973) has the molecular formula C8HBrCl2F2N2O and a molecular weight of 329.92 g/mol. Its IUPAC name is 7-bromo-2,6-dichloro-5,8-difluoro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-bromo-2,6-dichloro-5,8-difluoro-3H-quinazolin-4-one
PubChem CID164875973
Molecular FormulaC8HBrCl2F2N2O
Molecular Weight329.92 g/mol
Exact Mass327.86
IUPAC Name7-bromo-2,6-dichloro-5,8-difluoro-3H-quinazolin-4-one
SMILESO=c1[nH]c(Cl)nc2c(F)c(Br)c(Cl)c(F)c12
InChIInChI=1S/C8HBrCl2F2N2O/c9-2-3(10)4(12)1-6(5(2)13)14-8(11)15-7(1)16/h(H,14,15,16)
InChIKeyRIJGJCBKSVIKAE-UHFFFAOYSA-N
XLogP3.27
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.92
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2,6-dichloro-5,8-difluoro-3H-quinazolin-4-one?
The IUPAC name of 7-bromo-2,6-dichloro-5,8-difluoro-3H-quinazolin-4-one (CID 164875973) is 7-bromo-2,6-dichloro-5,8-difluoro-3H-quinazolin-4-one.
What is the SMILES notation for 7-bromo-2,6-dichloro-5,8-difluoro-3H-quinazolin-4-one?
The canonical SMILES for 7-bromo-2,6-dichloro-5,8-difluoro-3H-quinazolin-4-one is O=c1[nH]c(Cl)nc2c(F)c(Br)c(Cl)c(F)c12.
What is the InChIKey of 7-bromo-2,6-dichloro-5,8-difluoro-3H-quinazolin-4-one?
The InChIKey is RIJGJCBKSVIKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HBrCl2F2N2O/c9-2-3(10)4(12)1-6(5(2)13)14-8(11)15-7(1)16/h(H,14,15,16).
What are the key properties of 7-bromo-2,6-dichloro-5,8-difluoro-3H-quinazolin-4-one?
7-bromo-2,6-dichloro-5,8-difluoro-3H-quinazolin-4-one has a molecular weight of 329.92 g/mol, XLogP of 3.27, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2,6-dichloro-5,8-difluoro-3H-quinazolin-4-one is sourced from PubChem (CID 164875973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).