methyl 2-(chloromethyl)-4-oxo-3H-quinazoline-7-carboxylate

C11H9ClN2O3 — CID 135520070

IUPACmethyl 2-(chloromethyl)-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(CCl)nc2c1
InChIInChI=1S/C11H9ClN2O3/c1-17-11(16)6-2-3-7-8(4-6)13-9(5-12)14-10(7)15/h2-4H,5H2,1H3,(H,13,14,15)
InChIKeyAKOLVCTUEUWOIR-UHFFFAOYSA-N
MW252.66 g/mol
LogP1.45
Rot. Bonds2

About methyl 2-(chloromethyl)-4-oxo-3H-quinazoline-7-carboxylate

methyl 2-(chloromethyl)-4-oxo-3H-quinazoline-7-carboxylate (PubChem CID 135520070) has the molecular formula C11H9ClN2O3 and a molecular weight of 252.66 g/mol. Its IUPAC name is methyl 2-(chloromethyl)-4-oxo-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(chloromethyl)-4-oxo-3H-quinazoline-7-carboxylate
PubChem CID135520070
Molecular FormulaC11H9ClN2O3
Molecular Weight252.66 g/mol
Exact Mass252.03
IUPAC Namemethyl 2-(chloromethyl)-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(CCl)nc2c1
InChIInChI=1S/C11H9ClN2O3/c1-17-11(16)6-2-3-7-8(4-6)13-9(5-12)14-10(7)15/h2-4H,5H2,1H3,(H,13,14,15)
InChIKeyAKOLVCTUEUWOIR-UHFFFAOYSA-N
XLogP1.45
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(Chloromethyl)-4-oxo-3,4-dihydroquinazoline-7-carboxylic acid
CID 135510268
methyl 4-[(E)-2-(4-oxo-1H-quinazolin-2-yl)ethenyl]benzoate
CID 135681156
Methyl 4-(4-oxo-3,4-dihydroquinazolin-2-YL)benzoate
CID 135476431
(4-methylphenyl)methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135424355
(4-phenylphenyl)methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135512270
Methyl 4-hydroxyquinazoline-7-carboxylate
CID 135481487
ethyl 3-(2-methyl-4-oxoquinazolin-3(4H)-yl)benzoate
CID 3242109
4-(8-Methyl-4-oxo-3,4-dihydro-quinazolin-2-yl)-benzoic acid methyl ester
CID 135433854
Methyl 2-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxylate
CID 135890465
Methyl 2-chloro-10-oxopyridazino[6,1-b]quinazoline-7-carboxylate
CID 12665688
ethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate;hydrochloride
CID 13171282
Ethyl 11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxylate;hydrochloride
CID 13381227

Frequently Asked Questions

What is the IUPAC name of methyl 2-(chloromethyl)-4-oxo-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 2-(chloromethyl)-4-oxo-3H-quinazoline-7-carboxylate (CID 135520070) is methyl 2-(chloromethyl)-4-oxo-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-(chloromethyl)-4-oxo-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-(chloromethyl)-4-oxo-3H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)[nH]c(CCl)nc2c1.
What is the InChIKey of methyl 2-(chloromethyl)-4-oxo-3H-quinazoline-7-carboxylate?
The InChIKey is AKOLVCTUEUWOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O3/c1-17-11(16)6-2-3-7-8(4-6)13-9(5-12)14-10(7)15/h2-4H,5H2,1H3,(H,13,14,15).
What are the key properties of methyl 2-(chloromethyl)-4-oxo-3H-quinazoline-7-carboxylate?
methyl 2-(chloromethyl)-4-oxo-3H-quinazoline-7-carboxylate has a molecular weight of 252.66 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(chloromethyl)-4-oxo-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135520070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).