5-chloro-4aH-quinazolin-4-one

C8H5ClN2O — CID 71303729

IUPAC5-chloro-4aH-quinazolin-4-one
SMILESO=C1N=CN=C2C=CC=C(Cl)C12
InChIInChI=1S/C8H5ClN2O/c9-5-2-1-3-6-7(5)8(12)11-4-10-6/h1-4,7H
InChIKeyNANHHWCIFSKUKE-UHFFFAOYSA-N
MW180.59 g/mol
LogP1.30
Rot. Bonds

About 5-chloro-4aH-quinazolin-4-one

5-chloro-4aH-quinazolin-4-one (PubChem CID 71303729) has the molecular formula C8H5ClN2O and a molecular weight of 180.59 g/mol. Its IUPAC name is 5-chloro-4aH-quinazolin-4-one.

Molecular Properties

Compound Name5-chloro-4aH-quinazolin-4-one
PubChem CID71303729
Molecular FormulaC8H5ClN2O
Molecular Weight180.59 g/mol
Exact Mass180.01
IUPAC Name5-chloro-4aH-quinazolin-4-one
SMILESO=C1N=CN=C2C=CC=C(Cl)C12
InChIInChI=1S/C8H5ClN2O/c9-5-2-1-3-6-7(5)8(12)11-4-10-6/h1-4,7H
InChIKeyNANHHWCIFSKUKE-UHFFFAOYSA-N
XLogP1.30
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 ≤ 51.30
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
5,8-difluoro-4aH-quinazolin-4-one
CID 72534678
5,7-difluoro-4aH-quinazolin-4-one
CID 73158524
5-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one
CID 77218590
5-fluoro-4aH-quinazolin-4-one
CID 77520033
6-chloro-2-(trifluoromethyl)-4aH-quinazolin-4-one
CID 138059330
4aH-quinazolin-4-one
CID 57015225
6-bromo-2-chloro-4aH-quinazolin-4-one
CID 71651008

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4aH-quinazolin-4-one?
The IUPAC name of 5-chloro-4aH-quinazolin-4-one (CID 71303729) is 5-chloro-4aH-quinazolin-4-one.
What is the SMILES notation for 5-chloro-4aH-quinazolin-4-one?
The canonical SMILES for 5-chloro-4aH-quinazolin-4-one is O=C1N=CN=C2C=CC=C(Cl)C12.
What is the InChIKey of 5-chloro-4aH-quinazolin-4-one?
The InChIKey is NANHHWCIFSKUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O/c9-5-2-1-3-6-7(5)8(12)11-4-10-6/h1-4,7H.
What are the key properties of 5-chloro-4aH-quinazolin-4-one?
5-chloro-4aH-quinazolin-4-one has a molecular weight of 180.59 g/mol, XLogP of 1.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4aH-quinazolin-4-one is sourced from PubChem (CID 71303729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).