6,7-dichloro-4aH-quinazolin-4-one

C8H4Cl2N2O — CID 78176125

IUPAC6,7-dichloro-4aH-quinazolin-4-one
SMILESO=C1N=CN=C2C=C(Cl)C(Cl)=CC12
InChIInChI=1S/C8H4Cl2N2O/c9-5-1-4-7(2-6(5)10)11-3-12-8(4)13/h1-4H
InChIKeyHNJTWCCQNDXJCS-UHFFFAOYSA-N
MW215.04 g/mol
LogP1.87
Rot. Bonds

About 6,7-dichloro-4aH-quinazolin-4-one

6,7-dichloro-4aH-quinazolin-4-one (PubChem CID 78176125) has the molecular formula C8H4Cl2N2O and a molecular weight of 215.04 g/mol. Its IUPAC name is 6,7-dichloro-4aH-quinazolin-4-one.

Molecular Properties

Compound Name6,7-dichloro-4aH-quinazolin-4-one
PubChem CID78176125
Molecular FormulaC8H4Cl2N2O
Molecular Weight215.04 g/mol
Exact Mass213.97
IUPAC Name6,7-dichloro-4aH-quinazolin-4-one
SMILESO=C1N=CN=C2C=C(Cl)C(Cl)=CC12
InChIInChI=1S/C8H4Cl2N2O/c9-5-1-4-7(2-6(5)10)11-3-12-8(4)13/h1-4H
InChIKeyHNJTWCCQNDXJCS-UHFFFAOYSA-N
XLogP1.87
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.04
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-Chloro-5-iodo-4(4aH)-quinazolinone
CID 374002
7-Fluoroquinazolin-4(4aH)-one
CID 71304042
2-chloro-7-fluoro-4aH-quinazolin-4-one
CID 71302517
2-chloro-6-fluoro-4aH-quinazolin-4-one
CID 71650346
6-Fluoro-4(4aH)-quinazolinone
CID 71650446
2,7-dichloro-6-fluoro-4aH-quinazolin-4-one
CID 72256640
5,8-difluoro-4aH-quinazolin-4-one
CID 72534678
5,7-difluoro-4aH-quinazolin-4-one
CID 73158524
5-fluoro-4aH-quinazolin-4-one
CID 77520033
7-bromo-6-chloro-8-fluoro-4aH-quinazolin-4-one
CID 156592401
4aH-quinazolin-4-one
CID 57015225
2-chloro-4aH-quinazolin-4-one
CID 77520340

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-4aH-quinazolin-4-one?
The IUPAC name of 6,7-dichloro-4aH-quinazolin-4-one (CID 78176125) is 6,7-dichloro-4aH-quinazolin-4-one.
What is the SMILES notation for 6,7-dichloro-4aH-quinazolin-4-one?
The canonical SMILES for 6,7-dichloro-4aH-quinazolin-4-one is O=C1N=CN=C2C=C(Cl)C(Cl)=CC12.
What is the InChIKey of 6,7-dichloro-4aH-quinazolin-4-one?
The InChIKey is HNJTWCCQNDXJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2N2O/c9-5-1-4-7(2-6(5)10)11-3-12-8(4)13/h1-4H.
What are the key properties of 6,7-dichloro-4aH-quinazolin-4-one?
6,7-dichloro-4aH-quinazolin-4-one has a molecular weight of 215.04 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-4aH-quinazolin-4-one is sourced from PubChem (CID 78176125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).