ethyl 6-bromo-4-oxo-3H-quinazoline-2-carboxylate

C11H9BrN2O3 — CID 135726667

IUPACethyl 6-bromo-4-oxo-3H-quinazoline-2-carboxylate
SMILESCCOC(=O)c1nc2ccc(Br)cc2c(=O)[nH]1
InChIInChI=1S/C11H9BrN2O3/c1-2-17-11(16)9-13-8-4-3-6(12)5-7(8)10(15)14-9/h3-5H,2H2,1H3,(H,13,14,15)
InChIKeyFBXFISPUBFVIJK-UHFFFAOYSA-N
MW297.11 g/mol
LogP1.86
Rot. Bonds2

About ethyl 6-bromo-4-oxo-3H-quinazoline-2-carboxylate

ethyl 6-bromo-4-oxo-3H-quinazoline-2-carboxylate (PubChem CID 135726667) has the molecular formula C11H9BrN2O3 and a molecular weight of 297.11 g/mol. Its IUPAC name is ethyl 6-bromo-4-oxo-3H-quinazoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-4-oxo-3H-quinazoline-2-carboxylate
PubChem CID135726667
Molecular FormulaC11H9BrN2O3
Molecular Weight297.11 g/mol
Exact Mass295.98
IUPAC Nameethyl 6-bromo-4-oxo-3H-quinazoline-2-carboxylate
SMILESCCOC(=O)c1nc2ccc(Br)cc2c(=O)[nH]1
InChIInChI=1S/C11H9BrN2O3/c1-2-17-11(16)9-13-8-4-3-6(12)5-7(8)10(15)14-9/h3-5H,2H2,1H3,(H,13,14,15)
InChIKeyFBXFISPUBFVIJK-UHFFFAOYSA-N
XLogP1.86
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate
CID 135765023
ethyl 7-bromo-3-oxo-4H-quinoxaline-2-carboxylate
CID 18369213
ethyl 6-ethyl-4-oxo-3H-quinazoline-2-carboximidate
CID 143679644
ethyl 2-[4-[2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]acetate
CID 135413367
ethyl 4-oxo-6-phenyl-3H-thieno[3,2-d]pyrimidine-2-carboxylate
CID 135518168
6-bromo-N-[(3-hydroxy-4-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135960454
ethyl 2-amino-1-methyl-9-oxo-8H-imidazo[4,5-f]quinazoline-7-carboxylate
CID 142115534
ethyl 6-(1-amino-2-methylpropyl)-1H-benzimidazole-2-carboxylate
CID 70140706
ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate
CID 58180803
ethyl 6-bromo-3-ethylquinoline-2-carboxylate
CID 11551308
ethyl 6-methylsulfonyl-1H-benzimidazole-2-carboxylate
CID 63357941
ethyl 6-bromo-2-(furan-2-yl)quinoline-4-carboxylate
CID 1379341

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-4-oxo-3H-quinazoline-2-carboxylate?
The IUPAC name of ethyl 6-bromo-4-oxo-3H-quinazoline-2-carboxylate (CID 135726667) is ethyl 6-bromo-4-oxo-3H-quinazoline-2-carboxylate.
What is the SMILES notation for ethyl 6-bromo-4-oxo-3H-quinazoline-2-carboxylate?
The canonical SMILES for ethyl 6-bromo-4-oxo-3H-quinazoline-2-carboxylate is CCOC(=O)c1nc2ccc(Br)cc2c(=O)[nH]1.
What is the InChIKey of ethyl 6-bromo-4-oxo-3H-quinazoline-2-carboxylate?
The InChIKey is FBXFISPUBFVIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O3/c1-2-17-11(16)9-13-8-4-3-6(12)5-7(8)10(15)14-9/h3-5H,2H2,1H3,(H,13,14,15).
What are the key properties of ethyl 6-bromo-4-oxo-3H-quinazoline-2-carboxylate?
ethyl 6-bromo-4-oxo-3H-quinazoline-2-carboxylate has a molecular weight of 297.11 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-4-oxo-3H-quinazoline-2-carboxylate is sourced from PubChem (CID 135726667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).