4aH-quinazolin-4-one;ethane

C10H12N2O — CID 91370699

IUPAC4aH-quinazolin-4-one;ethane
SMILESCC.O=C1N=CN=C2C=CC=CC12
InChIInChI=1S/C8H6N2O.C2H6/c11-8-6-3-1-2-4-7(6)9-5-10-8;1-2/h1-6H;1-2H3
InChIKeyWCTXUBOLMMKTMW-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.76
Rot. Bonds

About 4aH-quinazolin-4-one;ethane

4aH-quinazolin-4-one;ethane (PubChem CID 91370699) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 4aH-quinazolin-4-one;ethane.

Molecular Properties

Compound Name4aH-quinazolin-4-one;ethane
PubChem CID91370699
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name4aH-quinazolin-4-one;ethane
SMILESCC.O=C1N=CN=C2C=CC=CC12
InChIInChI=1S/C8H6N2O.C2H6/c11-8-6-3-1-2-4-7(6)9-5-10-8;1-2/h1-6H;1-2H3
InChIKeyWCTXUBOLMMKTMW-UHFFFAOYSA-N
XLogP1.76
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.76
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
7-fluoro-6-methyl-4aH-quinazolin-4-one
CID 72245701
5,8-difluoro-4aH-quinazolin-4-one
CID 72534678
6,7-difluoro-2-methyl-4aH-quinazolin-4-one
CID 72556741
7-(trifluoromethyl)-4aH-quinazolin-4-one
CID 72733956
6-(trifluoromethyl)-4aH-quinazolin-4-one
CID 72737856
5,7-difluoro-4aH-quinazolin-4-one
CID 73158524
2-(trifluoromethyl)-4aH-quinazolin-4-one
CID 73882502

Frequently Asked Questions

What is the IUPAC name of 4aH-quinazolin-4-one;ethane?
The IUPAC name of 4aH-quinazolin-4-one;ethane (CID 91370699) is 4aH-quinazolin-4-one;ethane.
What is the SMILES notation for 4aH-quinazolin-4-one;ethane?
The canonical SMILES for 4aH-quinazolin-4-one;ethane is CC.O=C1N=CN=C2C=CC=CC12.
What is the InChIKey of 4aH-quinazolin-4-one;ethane?
The InChIKey is WCTXUBOLMMKTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O.C2H6/c11-8-6-3-1-2-4-7(6)9-5-10-8;1-2/h1-6H;1-2H3.
What are the key properties of 4aH-quinazolin-4-one;ethane?
4aH-quinazolin-4-one;ethane has a molecular weight of 176.22 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4aH-quinazolin-4-one;ethane is sourced from PubChem (CID 91370699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).