3-bromo-2H-quinazoline-6-carboxylic acid;hydrobromide

C9H8Br2N2O2 — CID 88747442

IUPAC3-bromo-2H-quinazoline-6-carboxylic acid;hydrobromide
SMILESBr.O=C(O)c1ccc2c(c1)=CN(Br)CN=2
InChIInChI=1S/C9H7BrN2O2.BrH/c10-12-4-7-3-6(9(13)14)1-2-8(7)11-5-12;/h1-4H,5H2,(H,13,14);1H
InChIKeyBKOKEMSLYARWKR-UHFFFAOYSA-N
MW335.98 g/mol
LogP0.90
Rot. Bonds1

About 3-bromo-2H-quinazoline-6-carboxylic acid;hydrobromide

3-bromo-2H-quinazoline-6-carboxylic acid;hydrobromide (PubChem CID 88747442) has the molecular formula C9H8Br2N2O2 and a molecular weight of 335.98 g/mol. Its IUPAC name is 3-bromo-2H-quinazoline-6-carboxylic acid;hydrobromide.

Molecular Properties

Compound Name3-bromo-2H-quinazoline-6-carboxylic acid;hydrobromide
PubChem CID88747442
Molecular FormulaC9H8Br2N2O2
Molecular Weight335.98 g/mol
Exact Mass333.90
IUPAC Name3-bromo-2H-quinazoline-6-carboxylic acid;hydrobromide
SMILESBr.O=C(O)c1ccc2c(c1)=CN(Br)CN=2
InChIInChI=1S/C9H7BrN2O2.BrH/c10-12-4-7-3-6(9(13)14)1-2-8(7)11-5-12;/h1-4H,5H2,(H,13,14);1H
InChIKeyBKOKEMSLYARWKR-UHFFFAOYSA-N
XLogP0.90
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.98
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2H-quinazoline-6-carboxylic acid;hydrobromide?
The IUPAC name of 3-bromo-2H-quinazoline-6-carboxylic acid;hydrobromide (CID 88747442) is 3-bromo-2H-quinazoline-6-carboxylic acid;hydrobromide.
What is the SMILES notation for 3-bromo-2H-quinazoline-6-carboxylic acid;hydrobromide?
The canonical SMILES for 3-bromo-2H-quinazoline-6-carboxylic acid;hydrobromide is Br.O=C(O)c1ccc2c(c1)=CN(Br)CN=2.
What is the InChIKey of 3-bromo-2H-quinazoline-6-carboxylic acid;hydrobromide?
The InChIKey is BKOKEMSLYARWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2.BrH/c10-12-4-7-3-6(9(13)14)1-2-8(7)11-5-12;/h1-4H,5H2,(H,13,14);1H.
What are the key properties of 3-bromo-2H-quinazoline-6-carboxylic acid;hydrobromide?
3-bromo-2H-quinazoline-6-carboxylic acid;hydrobromide has a molecular weight of 335.98 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2H-quinazoline-6-carboxylic acid;hydrobromide is sourced from PubChem (CID 88747442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).