(4-oxo-3H-quinazolin-2-yl)methyl 4-bromobenzoate

C16H11BrN2O3 — CID 135734946

IUPAC(4-oxo-3H-quinazolin-2-yl)methyl 4-bromobenzoate
SMILESO=C(OCc1nc2ccccc2c(=O)[nH]1)c1ccc(Br)cc1
InChIInChI=1S/C16H11BrN2O3/c17-11-7-5-10(6-8-11)16(21)22-9-14-18-13-4-2-1-3-12(13)15(20)19-14/h1-8H,9H2,(H,18,19,20)
InChIKeyIEXSDQVOFQQXNH-UHFFFAOYSA-N
MW359.18 g/mol
LogP3.04
Rot. Bonds3

About (4-oxo-3H-quinazolin-2-yl)methyl 4-bromobenzoate

(4-oxo-3H-quinazolin-2-yl)methyl 4-bromobenzoate (PubChem CID 135734946) has the molecular formula C16H11BrN2O3 and a molecular weight of 359.18 g/mol. Its IUPAC name is (4-oxo-3H-quinazolin-2-yl)methyl 4-bromobenzoate.

Molecular Properties

Compound Name(4-oxo-3H-quinazolin-2-yl)methyl 4-bromobenzoate
PubChem CID135734946
Molecular FormulaC16H11BrN2O3
Molecular Weight359.18 g/mol
Exact Mass358.00
IUPAC Name(4-oxo-3H-quinazolin-2-yl)methyl 4-bromobenzoate
SMILESO=C(OCc1nc2ccccc2c(=O)[nH]1)c1ccc(Br)cc1
InChIInChI=1S/C16H11BrN2O3/c17-11-7-5-10(6-8-11)16(21)22-9-14-18-13-4-2-1-3-12(13)15(20)19-14/h1-8H,9H2,(H,18,19,20)
InChIKeyIEXSDQVOFQQXNH-UHFFFAOYSA-N
XLogP3.04
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-oxo-3H-quinazolin-2-yl)methyl 4-chlorobenzoate
CID 135734942
(4-oxo-3H-quinazolin-2-yl)methyl 4-ethylbenzoate
CID 135734851
(4-oxo-3H-quinazolin-2-yl)methyl 4-tert-butylbenzoate
CID 135734936
(4-oxo-3H-quinazolin-2-yl)methyl 3-fluorobenzoate
CID 135734891
(4-oxo-3H-quinazolin-2-yl)methyl 4-(2-acetamidoethyl)benzoate
CID 135665444
(4-oxo-3H-quinazolin-2-yl)methyl 4-(diethylsulfamoyl)benzoate
CID 135734831
(4-oxo-3H-quinazolin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 135734742
(4-oxo-3H-quinazolin-2-yl)methyl 2,3-dimethylbenzoate
CID 135473691
(4-oxo-3H-quinazolin-2-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 135734795
2-[(4-bromophenyl)methyl]-3H-quinazolin-4-one
CID 137240406
(4-oxo-3H-quinazolin-2-yl)methyl 2-ethoxybenzoate
CID 135734893
(4-oxo-3H-quinazolin-2-yl)methyl 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 135723687

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-quinazolin-2-yl)methyl 4-bromobenzoate?
The IUPAC name of (4-oxo-3H-quinazolin-2-yl)methyl 4-bromobenzoate (CID 135734946) is (4-oxo-3H-quinazolin-2-yl)methyl 4-bromobenzoate.
What is the SMILES notation for (4-oxo-3H-quinazolin-2-yl)methyl 4-bromobenzoate?
The canonical SMILES for (4-oxo-3H-quinazolin-2-yl)methyl 4-bromobenzoate is O=C(OCc1nc2ccccc2c(=O)[nH]1)c1ccc(Br)cc1.
What is the InChIKey of (4-oxo-3H-quinazolin-2-yl)methyl 4-bromobenzoate?
The InChIKey is IEXSDQVOFQQXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O3/c17-11-7-5-10(6-8-11)16(21)22-9-14-18-13-4-2-1-3-12(13)15(20)19-14/h1-8H,9H2,(H,18,19,20).
What are the key properties of (4-oxo-3H-quinazolin-2-yl)methyl 4-bromobenzoate?
(4-oxo-3H-quinazolin-2-yl)methyl 4-bromobenzoate has a molecular weight of 359.18 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-quinazolin-2-yl)methyl 4-bromobenzoate is sourced from PubChem (CID 135734946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).