(1aS,6aR)-2,4-dichloro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene

C9H6Cl2O — CID 89444035

IUPAC(1aS,6aR)-2,4-dichloro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene
SMILESClc1cc(Cl)c2c(c1)C[C@H]1O[C@@H]21
InChIInChI=1S/C9H6Cl2O/c10-5-1-4-2-7-9(12-7)8(4)6(11)3-5/h1,3,7,9H,2H2/t7-,9-/m1/s1
InChIKeyZEQXUZFCHHJFIU-VXNVDRBHSA-N
MW201.05 g/mol
LogP2.99
Rot. Bonds

About (1aS,6aR)-2,4-dichloro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene

(1aS,6aR)-2,4-dichloro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene (PubChem CID 89444035) has the molecular formula C9H6Cl2O and a molecular weight of 201.05 g/mol. Its IUPAC name is (1aS,6aR)-2,4-dichloro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene.

Molecular Properties

Compound Name(1aS,6aR)-2,4-dichloro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene
PubChem CID89444035
Molecular FormulaC9H6Cl2O
Molecular Weight201.05 g/mol
Exact Mass199.98
IUPAC Name(1aS,6aR)-2,4-dichloro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene
SMILESClc1cc(Cl)c2c(c1)C[C@H]1O[C@@H]21
InChIInChI=1S/C9H6Cl2O/c10-5-1-4-2-7-9(12-7)8(4)6(11)3-5/h1,3,7,9H,2H2/t7-,9-/m1/s1
InChIKeyZEQXUZFCHHJFIU-VXNVDRBHSA-N
XLogP2.99
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.05
LogP ≤ 52.99
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 (1aS,6aR)-2,4-dichloro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene?
The IUPAC name of (1aS,6aR)-2,4-dichloro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene (CID 89444035) is (1aS,6aR)-2,4-dichloro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene.
What is the SMILES notation for (1aS,6aR)-2,4-dichloro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene?
The canonical SMILES for (1aS,6aR)-2,4-dichloro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene is Clc1cc(Cl)c2c(c1)C[C@H]1O[C@@H]21.
What is the InChIKey of (1aS,6aR)-2,4-dichloro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene?
The InChIKey is ZEQXUZFCHHJFIU-VXNVDRBHSA-N. The full InChI is InChI=1S/C9H6Cl2O/c10-5-1-4-2-7-9(12-7)8(4)6(11)3-5/h1,3,7,9H,2H2/t7-,9-/m1/s1.
What are the key properties of (1aS,6aR)-2,4-dichloro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene?
(1aS,6aR)-2,4-dichloro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene has a molecular weight of 201.05 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,6aR)-2,4-dichloro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene is sourced from PubChem (CID 89444035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).