ethyl 7-bromo-4-oxo-4aH-quinazoline-2-carboxylate

C11H9BrN2O3 — CID 72726363

IUPACethyl 7-bromo-4-oxo-4aH-quinazoline-2-carboxylate
SMILESCCOC(=O)C1=NC(=O)C2C=CC(Br)=CC2=N1
InChIInChI=1S/C11H9BrN2O3/c1-2-17-11(16)9-13-8-5-6(12)3-4-7(8)10(15)14-9/h3-5,7H,2H2,1H3
InChIKeyNAYWWXRWIMMVAZ-UHFFFAOYSA-N
MW297.11 g/mol
LogP1.39
Rot. Bonds2

About ethyl 7-bromo-4-oxo-4aH-quinazoline-2-carboxylate

ethyl 7-bromo-4-oxo-4aH-quinazoline-2-carboxylate (PubChem CID 72726363) has the molecular formula C11H9BrN2O3 and a molecular weight of 297.11 g/mol. Its IUPAC name is ethyl 7-bromo-4-oxo-4aH-quinazoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-4-oxo-4aH-quinazoline-2-carboxylate
PubChem CID72726363
Molecular FormulaC11H9BrN2O3
Molecular Weight297.11 g/mol
Exact Mass295.98
IUPAC Nameethyl 7-bromo-4-oxo-4aH-quinazoline-2-carboxylate
SMILESCCOC(=O)C1=NC(=O)C2C=CC(Br)=CC2=N1
InChIInChI=1S/C11H9BrN2O3/c1-2-17-11(16)9-13-8-5-6(12)3-4-7(8)10(15)14-9/h3-5,7H,2H2,1H3
InChIKeyNAYWWXRWIMMVAZ-UHFFFAOYSA-N
XLogP1.39
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-oxo-4aH-quinazoline-2-carboxylate
CID 71651985

Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-4-oxo-4aH-quinazoline-2-carboxylate?
The IUPAC name of ethyl 7-bromo-4-oxo-4aH-quinazoline-2-carboxylate (CID 72726363) is ethyl 7-bromo-4-oxo-4aH-quinazoline-2-carboxylate.
What is the SMILES notation for ethyl 7-bromo-4-oxo-4aH-quinazoline-2-carboxylate?
The canonical SMILES for ethyl 7-bromo-4-oxo-4aH-quinazoline-2-carboxylate is CCOC(=O)C1=NC(=O)C2C=CC(Br)=CC2=N1.
What is the InChIKey of ethyl 7-bromo-4-oxo-4aH-quinazoline-2-carboxylate?
The InChIKey is NAYWWXRWIMMVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O3/c1-2-17-11(16)9-13-8-5-6(12)3-4-7(8)10(15)14-9/h3-5,7H,2H2,1H3.
What are the key properties of ethyl 7-bromo-4-oxo-4aH-quinazoline-2-carboxylate?
ethyl 7-bromo-4-oxo-4aH-quinazoline-2-carboxylate has a molecular weight of 297.11 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-4-oxo-4aH-quinazoline-2-carboxylate is sourced from PubChem (CID 72726363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).