2-bromo-4-methyl-4H-cyclohepta[b]pyridine-3-carboxylic acid

C12H10BrNO2 — CID 151403196

IUPAC2-bromo-4-methyl-4H-cyclohepta[b]pyridine-3-carboxylic acid
SMILESCC1C2=CC=CC=CC2=NC(Br)=C1C(=O)O
InChIInChI=1S/C12H10BrNO2/c1-7-8-5-3-2-4-6-9(8)14-11(13)10(7)12(15)16/h2-7H,1H3,(H,15,16)
InChIKeyOWYFRIXGNHUHAH-UHFFFAOYSA-N
MW280.12 g/mol
LogP2.82
Rot. Bonds1

About 2-bromo-4-methyl-4H-cyclohepta[b]pyridine-3-carboxylic acid

2-bromo-4-methyl-4H-cyclohepta[b]pyridine-3-carboxylic acid (PubChem CID 151403196) has the molecular formula C12H10BrNO2 and a molecular weight of 280.12 g/mol. Its IUPAC name is 2-bromo-4-methyl-4H-cyclohepta[b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-bromo-4-methyl-4H-cyclohepta[b]pyridine-3-carboxylic acid
PubChem CID151403196
Molecular FormulaC12H10BrNO2
Molecular Weight280.12 g/mol
Exact Mass278.99
IUPAC Name2-bromo-4-methyl-4H-cyclohepta[b]pyridine-3-carboxylic acid
SMILESCC1C2=CC=CC=CC2=NC(Br)=C1C(=O)O
InChIInChI=1S/C12H10BrNO2/c1-7-8-5-3-2-4-6-9(8)14-11(13)10(7)12(15)16/h2-7H,1H3,(H,15,16)
InChIKeyOWYFRIXGNHUHAH-UHFFFAOYSA-N
XLogP2.82
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-4H-cyclohepta[b]pyridine-3-carboxylic acid?
The IUPAC name of 2-bromo-4-methyl-4H-cyclohepta[b]pyridine-3-carboxylic acid (CID 151403196) is 2-bromo-4-methyl-4H-cyclohepta[b]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-bromo-4-methyl-4H-cyclohepta[b]pyridine-3-carboxylic acid?
The canonical SMILES for 2-bromo-4-methyl-4H-cyclohepta[b]pyridine-3-carboxylic acid is CC1C2=CC=CC=CC2=NC(Br)=C1C(=O)O.
What is the InChIKey of 2-bromo-4-methyl-4H-cyclohepta[b]pyridine-3-carboxylic acid?
The InChIKey is OWYFRIXGNHUHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO2/c1-7-8-5-3-2-4-6-9(8)14-11(13)10(7)12(15)16/h2-7H,1H3,(H,15,16).
What are the key properties of 2-bromo-4-methyl-4H-cyclohepta[b]pyridine-3-carboxylic acid?
2-bromo-4-methyl-4H-cyclohepta[b]pyridine-3-carboxylic acid has a molecular weight of 280.12 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-4H-cyclohepta[b]pyridine-3-carboxylic acid is sourced from PubChem (CID 151403196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).