(1S,6S)-2-chloro-7-oxabicyclo[4.1.0]hept-2-ene

C6H7ClO — CID 139242882

IUPAC(1S,6S)-2-chloro-7-oxabicyclo[4.1.0]hept-2-ene
SMILESClC1=CCC[C@@H]2O[C@H]12
InChIInChI=1S/C6H7ClO/c7-4-2-1-3-5-6(4)8-5/h2,5-6H,1,3H2/t5-,6+/m0/s1
InChIKeyUSHHDEGRXUZTFA-NTSWFWBYSA-N
MW130.57 g/mol
LogP1.67
Rot. Bonds

About (1S,6S)-2-chloro-7-oxabicyclo[4.1.0]hept-2-ene

(1S,6S)-2-chloro-7-oxabicyclo[4.1.0]hept-2-ene (PubChem CID 139242882) has the molecular formula C6H7ClO and a molecular weight of 130.57 g/mol. Its IUPAC name is (1S,6S)-2-chloro-7-oxabicyclo[4.1.0]hept-2-ene.

Molecular Properties

Compound Name(1S,6S)-2-chloro-7-oxabicyclo[4.1.0]hept-2-ene
PubChem CID139242882
Molecular FormulaC6H7ClO
Molecular Weight130.57 g/mol
Exact Mass130.02
IUPAC Name(1S,6S)-2-chloro-7-oxabicyclo[4.1.0]hept-2-ene
SMILESClC1=CCC[C@@H]2O[C@H]12
InChIInChI=1S/C6H7ClO/c7-4-2-1-3-5-6(4)8-5/h2,5-6H,1,3H2/t5-,6+/m0/s1
InChIKeyUSHHDEGRXUZTFA-NTSWFWBYSA-N
XLogP1.67
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.57
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,6S)-2-chloro-7-oxabicyclo[4.1.0]hept-2-ene?
The IUPAC name of (1S,6S)-2-chloro-7-oxabicyclo[4.1.0]hept-2-ene (CID 139242882) is (1S,6S)-2-chloro-7-oxabicyclo[4.1.0]hept-2-ene.
What is the SMILES notation for (1S,6S)-2-chloro-7-oxabicyclo[4.1.0]hept-2-ene?
The canonical SMILES for (1S,6S)-2-chloro-7-oxabicyclo[4.1.0]hept-2-ene is ClC1=CCC[C@@H]2O[C@H]12.
What is the InChIKey of (1S,6S)-2-chloro-7-oxabicyclo[4.1.0]hept-2-ene?
The InChIKey is USHHDEGRXUZTFA-NTSWFWBYSA-N. The full InChI is InChI=1S/C6H7ClO/c7-4-2-1-3-5-6(4)8-5/h2,5-6H,1,3H2/t5-,6+/m0/s1.
What are the key properties of (1S,6S)-2-chloro-7-oxabicyclo[4.1.0]hept-2-ene?
(1S,6S)-2-chloro-7-oxabicyclo[4.1.0]hept-2-ene has a molecular weight of 130.57 g/mol, XLogP of 1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-2-chloro-7-oxabicyclo[4.1.0]hept-2-ene is sourced from PubChem (CID 139242882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).