7-chloro-2-(chloromethyl)-6-methyl-4aH-quinazolin-4-one

C10H8Cl2N2O — CID 71651030

IUPAC7-chloro-2-(chloromethyl)-6-methyl-4aH-quinazolin-4-one
SMILESCC1=CC2C(=O)N=C(CCl)N=C2C=C1Cl
InChIInChI=1S/C10H8Cl2N2O/c1-5-2-6-8(3-7(5)12)13-9(4-11)14-10(6)15/h2-3,6H,4H2,1H3
InChIKeyYWGPORHDSGCPEL-UHFFFAOYSA-N
MW243.09 g/mol
LogP2.30
Rot. Bonds1

About 7-chloro-2-(chloromethyl)-6-methyl-4aH-quinazolin-4-one

7-chloro-2-(chloromethyl)-6-methyl-4aH-quinazolin-4-one (PubChem CID 71651030) has the molecular formula C10H8Cl2N2O and a molecular weight of 243.09 g/mol. Its IUPAC name is 7-chloro-2-(chloromethyl)-6-methyl-4aH-quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-(chloromethyl)-6-methyl-4aH-quinazolin-4-one
PubChem CID71651030
Molecular FormulaC10H8Cl2N2O
Molecular Weight243.09 g/mol
Exact Mass242.00
IUPAC Name7-chloro-2-(chloromethyl)-6-methyl-4aH-quinazolin-4-one
SMILESCC1=CC2C(=O)N=C(CCl)N=C2C=C1Cl
InChIInChI=1S/C10H8Cl2N2O/c1-5-2-6-8(3-7(5)12)13-9(4-11)14-10(6)15/h2-3,6H,4H2,1H3
InChIKeyYWGPORHDSGCPEL-UHFFFAOYSA-N
XLogP2.30
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.09
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4aH-quinazolin-4-one
CID 57310190
2-ethyl-4aH-quinazolin-4-one
CID 77520332
8-chloro-2-methyl-4aH-quinazolin-4-one
CID 71304085
2-(trichloromethyl)-4aH-quinazolin-4-one
CID 71650881
7-Chloro-2-(chloromethyl)-6-methylidenequinazolin-4-one
CID 73102954
2,7-dichloro-4aH-quinazolin-4-one
CID 73185634
2-(chloromethyl)-4aH-quinazolin-4-one
CID 73242965
2,5-dimethyl-4aH-quinazolin-4-one
CID 73659301
3-(chloromethyl)-8aH-isoquinolin-1-one
CID 75596185
3-(2-chloroethyl)-7-methyl-3H-quinolin-2-one
CID 76844625
2,5-dichloro-4aH-quinazolin-4-one
CID 76845091
2-propan-2-yl-4aH-quinazolin-4-one
CID 76845207

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(chloromethyl)-6-methyl-4aH-quinazolin-4-one?
The IUPAC name of 7-chloro-2-(chloromethyl)-6-methyl-4aH-quinazolin-4-one (CID 71651030) is 7-chloro-2-(chloromethyl)-6-methyl-4aH-quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-(chloromethyl)-6-methyl-4aH-quinazolin-4-one?
The canonical SMILES for 7-chloro-2-(chloromethyl)-6-methyl-4aH-quinazolin-4-one is CC1=CC2C(=O)N=C(CCl)N=C2C=C1Cl.
What is the InChIKey of 7-chloro-2-(chloromethyl)-6-methyl-4aH-quinazolin-4-one?
The InChIKey is YWGPORHDSGCPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2N2O/c1-5-2-6-8(3-7(5)12)13-9(4-11)14-10(6)15/h2-3,6H,4H2,1H3.
What are the key properties of 7-chloro-2-(chloromethyl)-6-methyl-4aH-quinazolin-4-one?
7-chloro-2-(chloromethyl)-6-methyl-4aH-quinazolin-4-one has a molecular weight of 243.09 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(chloromethyl)-6-methyl-4aH-quinazolin-4-one is sourced from PubChem (CID 71651030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).