2-(chloromethyl)-7-methoxy-4aH-quinazolin-4-one

C10H9ClN2O2 — CID 77172142

IUPAC2-(chloromethyl)-7-methoxy-4aH-quinazolin-4-one
SMILESCOC1=CC2=NC(CCl)=NC(=O)C2C=C1
InChIInChI=1S/C10H9ClN2O2/c1-15-6-2-3-7-8(4-6)12-9(5-11)13-10(7)14/h2-4,7H,5H2,1H3
InChIKeyVOBUGVPEYAFITN-UHFFFAOYSA-N
MW224.65 g/mol
LogP1.32
Rot. Bonds2

About 2-(chloromethyl)-7-methoxy-4aH-quinazolin-4-one

2-(chloromethyl)-7-methoxy-4aH-quinazolin-4-one (PubChem CID 77172142) has the molecular formula C10H9ClN2O2 and a molecular weight of 224.65 g/mol. Its IUPAC name is 2-(chloromethyl)-7-methoxy-4aH-quinazolin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-7-methoxy-4aH-quinazolin-4-one
PubChem CID77172142
Molecular FormulaC10H9ClN2O2
Molecular Weight224.65 g/mol
Exact Mass224.04
IUPAC Name2-(chloromethyl)-7-methoxy-4aH-quinazolin-4-one
SMILESCOC1=CC2=NC(CCl)=NC(=O)C2C=C1
InChIInChI=1S/C10H9ClN2O2/c1-15-6-2-3-7-8(4-6)12-9(5-11)13-10(7)14/h2-4,7H,5H2,1H3
InChIKeyVOBUGVPEYAFITN-UHFFFAOYSA-N
XLogP1.32
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-2-methyl-4aH-quinazolin-4-one
CID 73183698
2-chloro-7-methoxy-4aH-quinazolin-4-one
CID 76026646
7-methoxy-4aH-quinazolin-4-one
CID 76845686
6-ethoxy-4aH-quinazolin-4-one
CID 77620783
2-(1-chloroethyl)-4aH-quinazolin-4-one
CID 78260372
methyl 2-(chloromethyl)-4-oxo-4aH-quinazoline-7-carboxylate
CID 78270872
3-(2-chloroethyl)-7-methoxy-3H-quinolin-2-one
CID 78363834
5-chloro-6,7-dimethoxy-4aH-quinazolin-4-one
CID 85256168
7-chloro-6-methoxy-4aH-quinazolin-4-one
CID 156592364
2-chloro-5,7-dimethoxy-4aH-quinazolin-4-one
CID 168006207

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-7-methoxy-4aH-quinazolin-4-one?
The IUPAC name of 2-(chloromethyl)-7-methoxy-4aH-quinazolin-4-one (CID 77172142) is 2-(chloromethyl)-7-methoxy-4aH-quinazolin-4-one.
What is the SMILES notation for 2-(chloromethyl)-7-methoxy-4aH-quinazolin-4-one?
The canonical SMILES for 2-(chloromethyl)-7-methoxy-4aH-quinazolin-4-one is COC1=CC2=NC(CCl)=NC(=O)C2C=C1.
What is the InChIKey of 2-(chloromethyl)-7-methoxy-4aH-quinazolin-4-one?
The InChIKey is VOBUGVPEYAFITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2/c1-15-6-2-3-7-8(4-6)12-9(5-11)13-10(7)14/h2-4,7H,5H2,1H3.
What are the key properties of 2-(chloromethyl)-7-methoxy-4aH-quinazolin-4-one?
2-(chloromethyl)-7-methoxy-4aH-quinazolin-4-one has a molecular weight of 224.65 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-7-methoxy-4aH-quinazolin-4-one is sourced from PubChem (CID 77172142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).