(1R,2S,3S,4R,5S)-3-chloro-5-ethynylbicyclo[2.2.1]heptan-2-ol

C9H11ClO — CID 130756322

IUPAC(1R,2S,3S,4R,5S)-3-chloro-5-ethynylbicyclo[2.2.1]heptan-2-ol
SMILESC#C[C@H]1C[C@@H]2C[C@H]1[C@H](Cl)[C@H]2O
InChIInChI=1S/C9H11ClO/c1-2-5-3-6-4-7(5)8(10)9(6)11/h1,5-9,11H,3-4H2/t5-,6+,7+,8-,9-/m0/s1
InChIKeyMCVINCNVTPENLJ-ABRLLLAPSA-N
MW170.64 g/mol
LogP1.24
Rot. Bonds

About (1R,2S,3S,4R,5S)-3-chloro-5-ethynylbicyclo[2.2.1]heptan-2-ol

(1R,2S,3S,4R,5S)-3-chloro-5-ethynylbicyclo[2.2.1]heptan-2-ol (PubChem CID 130756322) has the molecular formula C9H11ClO and a molecular weight of 170.64 g/mol. Its IUPAC name is (1R,2S,3S,4R,5S)-3-chloro-5-ethynylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2S,3S,4R,5S)-3-chloro-5-ethynylbicyclo[2.2.1]heptan-2-ol
PubChem CID130756322
Molecular FormulaC9H11ClO
Molecular Weight170.64 g/mol
Exact Mass170.05
IUPAC Name(1R,2S,3S,4R,5S)-3-chloro-5-ethynylbicyclo[2.2.1]heptan-2-ol
SMILESC#C[C@H]1C[C@@H]2C[C@H]1[C@H](Cl)[C@H]2O
InChIInChI=1S/C9H11ClO/c1-2-5-3-6-4-7(5)8(10)9(6)11/h1,5-9,11H,3-4H2/t5-,6+,7+,8-,9-/m0/s1
InChIKeyMCVINCNVTPENLJ-ABRLLLAPSA-N
XLogP1.24
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.64
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R,2S,3S,4R,5S)-3-chloro-5-ethynylbicyclo[2.2.1]heptan-2-ol 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 (1R,2S,3S,4R,5S)-3-chloro-5-ethynylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,2S,3S,4R,5S)-3-chloro-5-ethynylbicyclo[2.2.1]heptan-2-ol (CID 130756322) is (1R,2S,3S,4R,5S)-3-chloro-5-ethynylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2S,3S,4R,5S)-3-chloro-5-ethynylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2S,3S,4R,5S)-3-chloro-5-ethynylbicyclo[2.2.1]heptan-2-ol is C#C[C@H]1C[C@@H]2C[C@H]1[C@H](Cl)[C@H]2O.
What is the InChIKey of (1R,2S,3S,4R,5S)-3-chloro-5-ethynylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is MCVINCNVTPENLJ-ABRLLLAPSA-N. The full InChI is InChI=1S/C9H11ClO/c1-2-5-3-6-4-7(5)8(10)9(6)11/h1,5-9,11H,3-4H2/t5-,6+,7+,8-,9-/m0/s1.
What are the key properties of (1R,2S,3S,4R,5S)-3-chloro-5-ethynylbicyclo[2.2.1]heptan-2-ol?
(1R,2S,3S,4R,5S)-3-chloro-5-ethynylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 170.64 g/mol, XLogP of 1.24, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R,5S)-3-chloro-5-ethynylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 130756322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).