trans-(1R,2R)-2-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylic acid

C9H8BrNO2 — CID 86691193

IUPACtrans-(1R,2R)-2-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1c1ccc(Br)nc1
InChIInChI=1S/C9H8BrNO2/c10-8-2-1-5(4-11-8)6-3-7(6)9(12)13/h1-2,4,6-7H,3H2,(H,12,13)/t6-,7+/m0/s1
InChIKeyJTVUIBKAAUOMFG-NKWVEPMBSA-N
MW242.07 g/mol
LogP2.03
Rot. Bonds2

About trans-(1R,2R)-2-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylic acid (PubChem CID 86691193) has the molecular formula C9H8BrNO2 and a molecular weight of 242.07 g/mol. Its IUPAC name is trans-(1R,2R)-2-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylic acid
PubChem CID86691193
Molecular FormulaC9H8BrNO2
Molecular Weight242.07 g/mol
Exact Mass240.97
IUPAC Nametrans-(1R,2R)-2-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1c1ccc(Br)nc1
InChIInChI=1S/C9H8BrNO2/c10-8-2-1-5(4-11-8)6-3-7(6)9(12)13/h1-2,4,6-7H,3H2,(H,12,13)/t6-,7+/m0/s1
InChIKeyJTVUIBKAAUOMFG-NKWVEPMBSA-N
XLogP2.03
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.07
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze trans-(1R,2R)-2-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylic acid (CID 86691193) is trans-(1R,2R)-2-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylic acid is O=C(O)[C@@H]1C[C@H]1c1ccc(Br)nc1.
What is the InChIKey of trans-(1R,2R)-2-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylic acid?
The InChIKey is JTVUIBKAAUOMFG-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H8BrNO2/c10-8-2-1-5(4-11-8)6-3-7(6)9(12)13/h1-2,4,6-7H,3H2,(H,12,13)/t6-,7+/m0/s1.
What are the key properties of trans-(1R,2R)-2-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylic acid has a molecular weight of 242.07 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 86691193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).