methyl 2-[2-(bromomethyl)-4-oxoquinazolin-3-yl]benzoate

C17H13BrN2O3 — CID 11349298

IUPACmethyl 2-[2-(bromomethyl)-4-oxoquinazolin-3-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1c(CBr)nc2ccccc2c1=O
InChIInChI=1S/C17H13BrN2O3/c1-23-17(22)12-7-3-5-9-14(12)20-15(10-18)19-13-8-4-2-6-11(13)16(20)21/h2-9H,10H2,1H3
InChIKeyUFCVMBRLLODINS-UHFFFAOYSA-N
MW373.21 g/mol
LogP3.07
Rot. Bonds3

About methyl 2-[2-(bromomethyl)-4-oxoquinazolin-3-yl]benzoate

methyl 2-[2-(bromomethyl)-4-oxoquinazolin-3-yl]benzoate (PubChem CID 11349298) has the molecular formula C17H13BrN2O3 and a molecular weight of 373.21 g/mol. Its IUPAC name is methyl 2-[2-(bromomethyl)-4-oxoquinazolin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(bromomethyl)-4-oxoquinazolin-3-yl]benzoate
PubChem CID11349298
Molecular FormulaC17H13BrN2O3
Molecular Weight373.21 g/mol
Exact Mass372.01
IUPAC Namemethyl 2-[2-(bromomethyl)-4-oxoquinazolin-3-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1c(CBr)nc2ccccc2c1=O
InChIInChI=1S/C17H13BrN2O3/c1-23-17(22)12-7-3-5-9-14(12)20-15(10-18)19-13-8-4-2-6-11(13)16(20)21/h2-9H,10H2,1H3
InChIKeyUFCVMBRLLODINS-UHFFFAOYSA-N
XLogP3.07
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 53.07
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 2-[(3-methyl-4-oxoquinazolin-2-yl)methyl]benzoate
CID 23738534
2-(bromomethyl)-3-methoxyquinazolin-4-one
CID 59898751
2-(bromomethyl)-3-(4-methylphenyl)quinazolin-4-one
CID 15561402
2-(bromomethyl)-3-methylquinazolin-4-one
CID 15707759
methyl N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]carbamate
CID 110352045
CID 131876705
CID 131876705
methyl 2-[[2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 2961773
2-(4-oxo-3-phenylquinazolin-2-yl)ethylcarbamic acid
CID 122540146
2-(bromomethyl)-3-(3,4-dichlorophenyl)quinazolin-4-one
CID 21216044
2-(chloromethyl)-3-(2-ethylphenyl)quinazolin-4-one
CID 61064059
2-(2-formyl-4-oxoquinazolin-3-yl)benzoic acid
CID 86233733
N-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl]acetamide
CID 110294904

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(bromomethyl)-4-oxoquinazolin-3-yl]benzoate?
The IUPAC name of methyl 2-[2-(bromomethyl)-4-oxoquinazolin-3-yl]benzoate (CID 11349298) is methyl 2-[2-(bromomethyl)-4-oxoquinazolin-3-yl]benzoate.
What is the SMILES notation for methyl 2-[2-(bromomethyl)-4-oxoquinazolin-3-yl]benzoate?
The canonical SMILES for methyl 2-[2-(bromomethyl)-4-oxoquinazolin-3-yl]benzoate is COC(=O)c1ccccc1-n1c(CBr)nc2ccccc2c1=O.
What is the InChIKey of methyl 2-[2-(bromomethyl)-4-oxoquinazolin-3-yl]benzoate?
The InChIKey is UFCVMBRLLODINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O3/c1-23-17(22)12-7-3-5-9-14(12)20-15(10-18)19-13-8-4-2-6-11(13)16(20)21/h2-9H,10H2,1H3.
What are the key properties of methyl 2-[2-(bromomethyl)-4-oxoquinazolin-3-yl]benzoate?
methyl 2-[2-(bromomethyl)-4-oxoquinazolin-3-yl]benzoate has a molecular weight of 373.21 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(bromomethyl)-4-oxoquinazolin-3-yl]benzoate is sourced from PubChem (CID 11349298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).