2-(6-azido-2-bromo-3-methylphenyl)-2-oxoacetic acid

C9H6BrN3O3 — CID 169326462

IUPAC2-(6-azido-2-bromo-3-methylphenyl)-2-oxoacetic acid
SMILESCc1ccc(N=[N+]=[N-])c(C(=O)C(=O)O)c1Br
InChIInChI=1S/C9H6BrN3O3/c1-4-2-3-5(12-13-11)6(7(4)10)8(14)9(15)16/h2-3H,1H3,(H,15,16)
InChIKeyBEQPSJLSLNZDMS-UHFFFAOYSA-N
MW284.07 g/mol
LogP2.97
Rot. Bonds3

About 2-(6-azido-2-bromo-3-methylphenyl)-2-oxoacetic acid

2-(6-azido-2-bromo-3-methylphenyl)-2-oxoacetic acid (PubChem CID 169326462) has the molecular formula C9H6BrN3O3 and a molecular weight of 284.07 g/mol. Its IUPAC name is 2-(6-azido-2-bromo-3-methylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(6-azido-2-bromo-3-methylphenyl)-2-oxoacetic acid
PubChem CID169326462
Molecular FormulaC9H6BrN3O3
Molecular Weight284.07 g/mol
Exact Mass282.96
IUPAC Name2-(6-azido-2-bromo-3-methylphenyl)-2-oxoacetic acid
SMILESCc1ccc(N=[N+]=[N-])c(C(=O)C(=O)O)c1Br
InChIInChI=1S/C9H6BrN3O3/c1-4-2-3-5(12-13-11)6(7(4)10)8(14)9(15)16/h2-3H,1H3,(H,15,16)
InChIKeyBEQPSJLSLNZDMS-UHFFFAOYSA-N
XLogP2.97
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.07
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azido-2-bromo-3-methylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(6-azido-2-bromo-3-methylphenyl)-2-oxoacetic acid (CID 169326462) is 2-(6-azido-2-bromo-3-methylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(6-azido-2-bromo-3-methylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(6-azido-2-bromo-3-methylphenyl)-2-oxoacetic acid is Cc1ccc(N=[N+]=[N-])c(C(=O)C(=O)O)c1Br.
What is the InChIKey of 2-(6-azido-2-bromo-3-methylphenyl)-2-oxoacetic acid?
The InChIKey is BEQPSJLSLNZDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN3O3/c1-4-2-3-5(12-13-11)6(7(4)10)8(14)9(15)16/h2-3H,1H3,(H,15,16).
What are the key properties of 2-(6-azido-2-bromo-3-methylphenyl)-2-oxoacetic acid?
2-(6-azido-2-bromo-3-methylphenyl)-2-oxoacetic acid has a molecular weight of 284.07 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azido-2-bromo-3-methylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 169326462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).