methyl 2-(chloromethyl)-4-oxo-4aH-quinazoline-5-carboxylate

C11H9ClN2O3 — CID 76584292

IUPACmethyl 2-(chloromethyl)-4-oxo-4aH-quinazoline-5-carboxylate
SMILESCOC(=O)C1=CC=CC2=NC(CCl)=NC(=O)C12
InChIInChI=1S/C11H9ClN2O3/c1-17-11(16)6-3-2-4-7-9(6)10(15)14-8(5-12)13-7/h2-4,9H,5H2,1H3
InChIKeyVPHCOUPYZOYOGC-UHFFFAOYSA-N
MW252.66 g/mol
LogP0.89
Rot. Bonds2

About methyl 2-(chloromethyl)-4-oxo-4aH-quinazoline-5-carboxylate

methyl 2-(chloromethyl)-4-oxo-4aH-quinazoline-5-carboxylate (PubChem CID 76584292) has the molecular formula C11H9ClN2O3 and a molecular weight of 252.66 g/mol. Its IUPAC name is methyl 2-(chloromethyl)-4-oxo-4aH-quinazoline-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(chloromethyl)-4-oxo-4aH-quinazoline-5-carboxylate
PubChem CID76584292
Molecular FormulaC11H9ClN2O3
Molecular Weight252.66 g/mol
Exact Mass252.03
IUPAC Namemethyl 2-(chloromethyl)-4-oxo-4aH-quinazoline-5-carboxylate
SMILESCOC(=O)C1=CC=CC2=NC(CCl)=NC(=O)C12
InChIInChI=1S/C11H9ClN2O3/c1-17-11(16)6-3-2-4-7-9(6)10(15)14-8(5-12)13-7/h2-4,9H,5H2,1H3
InChIKeyVPHCOUPYZOYOGC-UHFFFAOYSA-N
XLogP0.89
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-oxo-4aH-quinazoline-5-carboxylate
CID 76026806
methyl 2-(chloromethyl)-4-oxo-4aH-quinazoline-7-carboxylate
CID 78270872

Frequently Asked Questions

What is the IUPAC name of methyl 2-(chloromethyl)-4-oxo-4aH-quinazoline-5-carboxylate?
The IUPAC name of methyl 2-(chloromethyl)-4-oxo-4aH-quinazoline-5-carboxylate (CID 76584292) is methyl 2-(chloromethyl)-4-oxo-4aH-quinazoline-5-carboxylate.
What is the SMILES notation for methyl 2-(chloromethyl)-4-oxo-4aH-quinazoline-5-carboxylate?
The canonical SMILES for methyl 2-(chloromethyl)-4-oxo-4aH-quinazoline-5-carboxylate is COC(=O)C1=CC=CC2=NC(CCl)=NC(=O)C12.
What is the InChIKey of methyl 2-(chloromethyl)-4-oxo-4aH-quinazoline-5-carboxylate?
The InChIKey is VPHCOUPYZOYOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O3/c1-17-11(16)6-3-2-4-7-9(6)10(15)14-8(5-12)13-7/h2-4,9H,5H2,1H3.
What are the key properties of methyl 2-(chloromethyl)-4-oxo-4aH-quinazoline-5-carboxylate?
methyl 2-(chloromethyl)-4-oxo-4aH-quinazoline-5-carboxylate has a molecular weight of 252.66 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(chloromethyl)-4-oxo-4aH-quinazoline-5-carboxylate is sourced from PubChem (CID 76584292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).