2,7-dichloro-4aH-quinazolin-4-one

C8H4Cl2N2O — CID 73185634

IUPAC2,7-dichloro-4aH-quinazolin-4-one
SMILESO=C1N=C(Cl)N=C2C=C(Cl)C=CC12
InChIInChI=1S/C8H4Cl2N2O/c9-4-1-2-5-6(3-4)11-8(10)12-7(5)13/h1-3,5H
InChIKeySVXWFHGWQJPYAO-UHFFFAOYSA-N
MW215.04 g/mol
LogP1.87
Rot. Bonds

About 2,7-dichloro-4aH-quinazolin-4-one

2,7-dichloro-4aH-quinazolin-4-one (PubChem CID 73185634) has the molecular formula C8H4Cl2N2O and a molecular weight of 215.04 g/mol. Its IUPAC name is 2,7-dichloro-4aH-quinazolin-4-one.

Molecular Properties

Compound Name2,7-dichloro-4aH-quinazolin-4-one
PubChem CID73185634
Molecular FormulaC8H4Cl2N2O
Molecular Weight215.04 g/mol
Exact Mass213.97
IUPAC Name2,7-dichloro-4aH-quinazolin-4-one
SMILESO=C1N=C(Cl)N=C2C=C(Cl)C=CC12
InChIInChI=1S/C8H4Cl2N2O/c9-4-1-2-5-6(3-4)11-8(10)12-7(5)13/h1-3,5H
InChIKeySVXWFHGWQJPYAO-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

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-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
2-(trifluoromethyl)-4aH-quinazolin-4-one
CID 73882502
7-fluoro-2-methyl-4aH-quinazolin-4-one
CID 75216199
5-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one
CID 77218590
5-fluoro-4aH-quinazolin-4-one
CID 77520033
6-fluoro-2-methyl-4aH-quinazolin-4-one
CID 91668361
6-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one
CID 138059330

Frequently Asked Questions

What is the IUPAC name of 2,7-dichloro-4aH-quinazolin-4-one?
The IUPAC name of 2,7-dichloro-4aH-quinazolin-4-one (CID 73185634) is 2,7-dichloro-4aH-quinazolin-4-one.
What is the SMILES notation for 2,7-dichloro-4aH-quinazolin-4-one?
The canonical SMILES for 2,7-dichloro-4aH-quinazolin-4-one is O=C1N=C(Cl)N=C2C=C(Cl)C=CC12.
What is the InChIKey of 2,7-dichloro-4aH-quinazolin-4-one?
The InChIKey is SVXWFHGWQJPYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2N2O/c9-4-1-2-5-6(3-4)11-8(10)12-7(5)13/h1-3,5H.
What are the key properties of 2,7-dichloro-4aH-quinazolin-4-one?
2,7-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 2,7-dichloro-4aH-quinazolin-4-one is sourced from PubChem (CID 73185634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).