(1aR,6aR)-3,5-dichloro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene

C9H6Cl2O — CID 98080535

IUPAC(1aR,6aR)-3,5-dichloro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene
SMILESClc1cc(Cl)c2c(c1)[C@H]1O[C@@H]1C2
InChIInChI=1S/C9H6Cl2O/c10-4-1-6-5(7(11)2-4)3-8-9(6)12-8/h1-2,8-9H,3H2/t8-,9-/m1/s1
InChIKeySBSVJEMBNBKHOX-RKDXNWHRSA-N
MW201.05 g/mol
LogP2.99
Rot. Bonds

About (1aR,6aR)-3,5-dichloro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene

(1aR,6aR)-3,5-dichloro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene (PubChem CID 98080535) has the molecular formula C9H6Cl2O and a molecular weight of 201.05 g/mol. Its IUPAC name is (1aR,6aR)-3,5-dichloro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene.

Molecular Properties

Compound Name(1aR,6aR)-3,5-dichloro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene
PubChem CID98080535
Molecular FormulaC9H6Cl2O
Molecular Weight201.05 g/mol
Exact Mass199.98
IUPAC Name(1aR,6aR)-3,5-dichloro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene
SMILESClc1cc(Cl)c2c(c1)[C@H]1O[C@@H]1C2
InChIInChI=1S/C9H6Cl2O/c10-4-1-6-5(7(11)2-4)3-8-9(6)12-8/h1-2,8-9H,3H2/t8-,9-/m1/s1
InChIKeySBSVJEMBNBKHOX-RKDXNWHRSA-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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Related Compounds

(1aS,6aR)-2,4-dichloro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene
CID 89444035
1-bromo-4,6-dichloro-2-methyl-2,3-dihydro-1H-indene
CID 79726788
(1S,2S)-2-amino-4,6-dichloro-2,3-dihydro-1H-inden-1-ol
CID 51557059
(1S)-1,4,6-trichloro-2,3-dihydro-1H-indene
CID 94828375
5,7,9-trichloro-1,2,4,5-tetrahydro-3-benzoxepine
CID 62736021
(1S)-5,7-dichloro-1,2,3,4-tetrahydronaphthalen-1-amine
CID 51441576
(1S,2S)-4,6-dichloro-2-hydroxy-1-[methyl(sulfamoyl)amino]-2,3-dihydro-1H-indene
CID 99842404
1-(4,6-dichloro-1-phenoxy-2,3-dihydro-1H-inden-2-yl)pyrrolidine
CID 90369189
(1R,2S)-4,6-dichloro-1-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-2,3-dihydro-1H-inden-2-ol
CID 99604371
5,7-dichloro-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride
CID 71432271
(4S)-6,8-dichloro-3,4-dihydro-1H-isothiochromen-4-amine
CID 82886411
1-amino-5,7-dichloro-1,2,3,4-tetrahydronaphthalen-2-ol
CID 45043209

Frequently Asked Questions

What is the IUPAC name of (1aR,6aR)-3,5-dichloro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene?
The IUPAC name of (1aR,6aR)-3,5-dichloro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene (CID 98080535) is (1aR,6aR)-3,5-dichloro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene.
What is the SMILES notation for (1aR,6aR)-3,5-dichloro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene?
The canonical SMILES for (1aR,6aR)-3,5-dichloro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene is Clc1cc(Cl)c2c(c1)[C@H]1O[C@@H]1C2.
What is the InChIKey of (1aR,6aR)-3,5-dichloro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene?
The InChIKey is SBSVJEMBNBKHOX-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H6Cl2O/c10-4-1-6-5(7(11)2-4)3-8-9(6)12-8/h1-2,8-9H,3H2/t8-,9-/m1/s1.
What are the key properties of (1aR,6aR)-3,5-dichloro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene?
(1aR,6aR)-3,5-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 (1aR,6aR)-3,5-dichloro-6,6a-dihydro-1aH-indeno[1,2-b]oxirene is sourced from PubChem (CID 98080535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).