(1S,6R,7S)-7-chloro-1-phenylbicyclo[4.1.0]heptane

C13H15Cl — CID 102110217

IUPAC(1S,6R,7S)-7-chloro-1-phenylbicyclo[4.1.0]heptane
SMILESCl[C@H]1[C@@H]2CCCC[C@]12c1ccccc1
InChIInChI=1S/C13H15Cl/c14-12-11-8-4-5-9-13(11,12)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2/t11-,12-,13+/m0/s1
InChIKeyZWTPQCDXOCLSFT-RWMBFGLXSA-N
MW206.72 g/mol
LogP3.74
Rot. Bonds1

About (1S,6R,7S)-7-chloro-1-phenylbicyclo[4.1.0]heptane

(1S,6R,7S)-7-chloro-1-phenylbicyclo[4.1.0]heptane (PubChem CID 102110217) has the molecular formula C13H15Cl and a molecular weight of 206.72 g/mol. Its IUPAC name is (1S,6R,7S)-7-chloro-1-phenylbicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,6R,7S)-7-chloro-1-phenylbicyclo[4.1.0]heptane
PubChem CID102110217
Molecular FormulaC13H15Cl
Molecular Weight206.72 g/mol
Exact Mass206.09
IUPAC Name(1S,6R,7S)-7-chloro-1-phenylbicyclo[4.1.0]heptane
SMILESCl[C@H]1[C@@H]2CCCC[C@]12c1ccccc1
InChIInChI=1S/C13H15Cl/c14-12-11-8-4-5-9-13(11,12)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2/t11-,12-,13+/m0/s1
InChIKeyZWTPQCDXOCLSFT-RWMBFGLXSA-N
XLogP3.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.72
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,7S)-7-chloro-1-phenylbicyclo[4.1.0]heptane?
The IUPAC name of (1S,6R,7S)-7-chloro-1-phenylbicyclo[4.1.0]heptane (CID 102110217) is (1S,6R,7S)-7-chloro-1-phenylbicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,6R,7S)-7-chloro-1-phenylbicyclo[4.1.0]heptane?
The canonical SMILES for (1S,6R,7S)-7-chloro-1-phenylbicyclo[4.1.0]heptane is Cl[C@H]1[C@@H]2CCCC[C@]12c1ccccc1.
What is the InChIKey of (1S,6R,7S)-7-chloro-1-phenylbicyclo[4.1.0]heptane?
The InChIKey is ZWTPQCDXOCLSFT-RWMBFGLXSA-N. The full InChI is InChI=1S/C13H15Cl/c14-12-11-8-4-5-9-13(11,12)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2/t11-,12-,13+/m0/s1.
What are the key properties of (1S,6R,7S)-7-chloro-1-phenylbicyclo[4.1.0]heptane?
(1S,6R,7S)-7-chloro-1-phenylbicyclo[4.1.0]heptane has a molecular weight of 206.72 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7S)-7-chloro-1-phenylbicyclo[4.1.0]heptane is sourced from PubChem (CID 102110217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).