2-methyl-4aH-quinazolin-4-one;hydrochloride

C9H9ClN2O — CID 76845219

IUPAC2-methyl-4aH-quinazolin-4-one;hydrochloride
SMILESCC1=NC(=O)C2C=CC=CC2=N1.Cl
InChIInChI=1S/C9H8N2O.ClH/c1-6-10-8-5-3-2-4-7(8)9(12)11-6;/h2-5,7H,1H3;1H
InChIKeyFOSTVOIWDHTMJX-UHFFFAOYSA-N
MW196.64 g/mol
LogP1.55
Rot. Bonds

About 2-methyl-4aH-quinazolin-4-one;hydrochloride

2-methyl-4aH-quinazolin-4-one;hydrochloride (PubChem CID 76845219) has the molecular formula C9H9ClN2O and a molecular weight of 196.64 g/mol. Its IUPAC name is 2-methyl-4aH-quinazolin-4-one;hydrochloride.

Molecular Properties

Compound Name2-methyl-4aH-quinazolin-4-one;hydrochloride
PubChem CID76845219
Molecular FormulaC9H9ClN2O
Molecular Weight196.64 g/mol
Exact Mass196.04
IUPAC Name2-methyl-4aH-quinazolin-4-one;hydrochloride
SMILESCC1=NC(=O)C2C=CC=CC2=N1.Cl
InChIInChI=1S/C9H8N2O.ClH/c1-6-10-8-5-3-2-4-7(8)9(12)11-6;/h2-5,7H,1H3;1H
InChIKeyFOSTVOIWDHTMJX-UHFFFAOYSA-N
XLogP1.55
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.64
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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
6,7-difluoro-2-methyl-4aH-quinazolin-4-one
CID 72556741
5-methyl-2-(trifluoromethyl)-4aH-quinazolin-4-one
CID 73866466
2-(trifluoromethyl)-4aH-quinazolin-4-one
CID 73882502
7-fluoro-2-methyl-4aH-quinazolin-4-one
CID 75216199
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-methyl-4aH-quinazolin-4-one;hydrochloride?
The IUPAC name of 2-methyl-4aH-quinazolin-4-one;hydrochloride (CID 76845219) is 2-methyl-4aH-quinazolin-4-one;hydrochloride.
What is the SMILES notation for 2-methyl-4aH-quinazolin-4-one;hydrochloride?
The canonical SMILES for 2-methyl-4aH-quinazolin-4-one;hydrochloride is CC1=NC(=O)C2C=CC=CC2=N1.Cl.
What is the InChIKey of 2-methyl-4aH-quinazolin-4-one;hydrochloride?
The InChIKey is FOSTVOIWDHTMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O.ClH/c1-6-10-8-5-3-2-4-7(8)9(12)11-6;/h2-5,7H,1H3;1H.
What are the key properties of 2-methyl-4aH-quinazolin-4-one;hydrochloride?
2-methyl-4aH-quinazolin-4-one;hydrochloride has a molecular weight of 196.64 g/mol, XLogP of 1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4aH-quinazolin-4-one;hydrochloride is sourced from PubChem (CID 76845219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).