8-chloro-6H-quinazolin-4-one

C8H5ClN2O — CID 156599126

IUPAC8-chloro-6H-quinazolin-4-one
SMILESO=C1N=CN=C2C(Cl)=CCC=C12
InChIInChI=1S/C8H5ClN2O/c9-6-3-1-2-5-7(6)10-4-11-8(5)12/h2-4H,1H2
InChIKeyWACAOYLLCTWNTG-UHFFFAOYSA-N
MW180.59 g/mol
LogP1.45
Rot. Bonds

About 8-chloro-6H-quinazolin-4-one

8-chloro-6H-quinazolin-4-one (PubChem CID 156599126) has the molecular formula C8H5ClN2O and a molecular weight of 180.59 g/mol. Its IUPAC name is 8-chloro-6H-quinazolin-4-one.

Molecular Properties

Compound Name8-chloro-6H-quinazolin-4-one
PubChem CID156599126
Molecular FormulaC8H5ClN2O
Molecular Weight180.59 g/mol
Exact Mass180.01
IUPAC Name8-chloro-6H-quinazolin-4-one
SMILESO=C1N=CN=C2C(Cl)=CCC=C12
InChIInChI=1S/C8H5ClN2O/c9-6-3-1-2-5-7(6)10-4-11-8(5)12/h2-4H,1H2
InChIKeyWACAOYLLCTWNTG-UHFFFAOYSA-N
XLogP1.45
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.59
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6H-quinazolin-4-one?
The IUPAC name of 8-chloro-6H-quinazolin-4-one (CID 156599126) is 8-chloro-6H-quinazolin-4-one.
What is the SMILES notation for 8-chloro-6H-quinazolin-4-one?
The canonical SMILES for 8-chloro-6H-quinazolin-4-one is O=C1N=CN=C2C(Cl)=CCC=C12.
What is the InChIKey of 8-chloro-6H-quinazolin-4-one?
The InChIKey is WACAOYLLCTWNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O/c9-6-3-1-2-5-7(6)10-4-11-8(5)12/h2-4H,1H2.
What are the key properties of 8-chloro-6H-quinazolin-4-one?
8-chloro-6H-quinazolin-4-one has a molecular weight of 180.59 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6H-quinazolin-4-one is sourced from PubChem (CID 156599126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).