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

C9H7BrN2O2 — CID 20521372

IUPAC3-bromo-2H-quinazoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)=CN(Br)CN=2
InChIInChI=1S/C9H7BrN2O2/c10-12-4-7-3-6(9(13)14)1-2-8(7)11-5-12/h1-4H,5H2,(H,13,14)
InChIKeyQWLWRDROEMKGDL-UHFFFAOYSA-N
MW255.07 g/mol
LogP0.33
Rot. Bonds1

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

3-bromo-2H-quinazoline-6-carboxylic acid (PubChem CID 20521372) has the molecular formula C9H7BrN2O2 and a molecular weight of 255.07 g/mol. Its IUPAC name is 3-bromo-2H-quinazoline-6-carboxylic acid.

Molecular Properties

Compound Name3-bromo-2H-quinazoline-6-carboxylic acid
PubChem CID20521372
Molecular FormulaC9H7BrN2O2
Molecular Weight255.07 g/mol
Exact Mass253.97
IUPAC Name3-bromo-2H-quinazoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)=CN(Br)CN=2
InChIInChI=1S/C9H7BrN2O2/c10-12-4-7-3-6(9(13)14)1-2-8(7)11-5-12/h1-4H,5H2,(H,13,14)
InChIKeyQWLWRDROEMKGDL-UHFFFAOYSA-N
XLogP0.33
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-Azatricyclo[7.3.1.02,7]trideca-1,3,5,7,9,11-hexaene-4-carboxylic acid
CID 22491702
2H-quinoxalin-2-ide-6-carboxylic acid;yttrium
CID 57602985
3H-quinoxalin-3-ide-6-carboxylic acid;yttrium
CID 57603003
2H-quinazolin-2-ide-6-carboxylic acid;yttrium
CID 57603110
3-bromo-2H-quinazoline-6-carboxylic acid;hydrobromide
CID 88747442
4-(2H-quinazolin-3-yl)but-2-enoic acid
CID 91057806
(6Z,10aZ,12Z)-benzo[c][1]benzazocine-9-carboxylic acid
CID 91869854
9H-pyrido[2,1-b]quinazoline-2-carboxylic acid
CID 153734994
3H-[1,2,4]triazolo[4,3-d][1,4]benzodiazepine-10-carboxylic acid
CID 154494371
9H-pyrido[2,1-b]quinazoline-7-carboxylic acid
CID 160462600
3,4-Bis(ethenylimino)cyclohexa-1,5-diene-1-carboxylic acid
CID 167182576
2,3-Dihydroquinoline-7-carboxylic acid
CID 176021571

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2H-quinazoline-6-carboxylic acid?
The IUPAC name of 3-bromo-2H-quinazoline-6-carboxylic acid (CID 20521372) is 3-bromo-2H-quinazoline-6-carboxylic acid.
What is the SMILES notation for 3-bromo-2H-quinazoline-6-carboxylic acid?
The canonical SMILES for 3-bromo-2H-quinazoline-6-carboxylic acid is O=C(O)c1ccc2c(c1)=CN(Br)CN=2.
What is the InChIKey of 3-bromo-2H-quinazoline-6-carboxylic acid?
The InChIKey is QWLWRDROEMKGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2/c10-12-4-7-3-6(9(13)14)1-2-8(7)11-5-12/h1-4H,5H2,(H,13,14).
What are the key properties of 3-bromo-2H-quinazoline-6-carboxylic acid?
3-bromo-2H-quinazoline-6-carboxylic acid has a molecular weight of 255.07 g/mol, XLogP of 0.33, 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 is sourced from PubChem (CID 20521372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).