methyl 3-[2-(chloromethyl)-4-oxoquinazolin-3-yl]propanoate

C13H13ClN2O3 — CID 61295376

IUPACmethyl 3-[2-(chloromethyl)-4-oxoquinazolin-3-yl]propanoate
SMILESCOC(=O)CCn1c(CCl)nc2ccccc2c1=O
InChIInChI=1S/C13H13ClN2O3/c1-19-12(17)6-7-16-11(8-14)15-10-5-3-2-4-9(10)13(16)18/h2-5H,6-8H2,1H3
InChIKeyQGYZFTSEAVCXSC-UHFFFAOYSA-N
MW280.71 g/mol
LogP1.70
Rot. Bonds4

About methyl 3-[2-(chloromethyl)-4-oxoquinazolin-3-yl]propanoate

methyl 3-[2-(chloromethyl)-4-oxoquinazolin-3-yl]propanoate (PubChem CID 61295376) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is methyl 3-[2-(chloromethyl)-4-oxoquinazolin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(chloromethyl)-4-oxoquinazolin-3-yl]propanoate
PubChem CID61295376
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Namemethyl 3-[2-(chloromethyl)-4-oxoquinazolin-3-yl]propanoate
SMILESCOC(=O)CCn1c(CCl)nc2ccccc2c1=O
InChIInChI=1S/C13H13ClN2O3/c1-19-12(17)6-7-16-11(8-14)15-10-5-3-2-4-9(10)13(16)18/h2-5H,6-8H2,1H3
InChIKeyQGYZFTSEAVCXSC-UHFFFAOYSA-N
XLogP1.70
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-methylsulfanyl-4-oxoquinazolin-3-yl)propanoate
CID 9066303
methyl 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propanoate
CID 9066302
N-[2-[2-(chloromethyl)-4-oxoquinazolin-3-yl]ethyl]methanesulfonamide
CID 61063730
methyl 3-[2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
CID 7644775
methyl 3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]propanoate
CID 55086421
methyl 3-[2-[1-(2-chlorophenyl)ethylsulfanyl]-4-oxoquinazolin-3-yl]propanoate
CID 18197210
methyl 3-[4-oxo-2-(3-phenylpropylsulfanyl)quinazolin-3-yl]propanoate
CID 7644803
2-(chloromethyl)-3-(4,4,4-trifluorobutyl)quinazolin-4-one
CID 115521867
2-(chloromethyl)-3-[3-(diethylamino)propyl]quinazolin-4-one
CID 61064400
methyl 3-[2-(chloromethyl)imidazo[4,5-c]pyridin-1-yl]propanoate
CID 79292098
methyl 3-[2-[(2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoate
CID 9066377
methyl 3-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate
CID 61295205

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(chloromethyl)-4-oxoquinazolin-3-yl]propanoate?
The IUPAC name of methyl 3-[2-(chloromethyl)-4-oxoquinazolin-3-yl]propanoate (CID 61295376) is methyl 3-[2-(chloromethyl)-4-oxoquinazolin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(chloromethyl)-4-oxoquinazolin-3-yl]propanoate?
The canonical SMILES for methyl 3-[2-(chloromethyl)-4-oxoquinazolin-3-yl]propanoate is COC(=O)CCn1c(CCl)nc2ccccc2c1=O.
What is the InChIKey of methyl 3-[2-(chloromethyl)-4-oxoquinazolin-3-yl]propanoate?
The InChIKey is QGYZFTSEAVCXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-19-12(17)6-7-16-11(8-14)15-10-5-3-2-4-9(10)13(16)18/h2-5H,6-8H2,1H3.
What are the key properties of methyl 3-[2-(chloromethyl)-4-oxoquinazolin-3-yl]propanoate?
methyl 3-[2-(chloromethyl)-4-oxoquinazolin-3-yl]propanoate has a molecular weight of 280.71 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(chloromethyl)-4-oxoquinazolin-3-yl]propanoate is sourced from PubChem (CID 61295376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).