5-[(1S,3R)-3-chloro-2,3-dihydro-1H-inden-1-yl]-1,3-benzodioxole

C16H13ClO2 — CID 129392555

IUPAC5-[(1S,3R)-3-chloro-2,3-dihydro-1H-inden-1-yl]-1,3-benzodioxole
SMILESCl[C@@H]1C[C@@H](c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C16H13ClO2/c17-14-8-13(11-3-1-2-4-12(11)14)10-5-6-15-16(7-10)19-9-18-15/h1-7,13-14H,8-9H2/t13-,14+/m0/s1
InChIKeyNUTPROPWGPYRSU-UONOGXRCSA-N
MW272.73 g/mol
LogP4.23
Rot. Bonds1

About 5-[(1S,3R)-3-chloro-2,3-dihydro-1H-inden-1-yl]-1,3-benzodioxole

5-[(1S,3R)-3-chloro-2,3-dihydro-1H-inden-1-yl]-1,3-benzodioxole (PubChem CID 129392555) has the molecular formula C16H13ClO2 and a molecular weight of 272.73 g/mol. Its IUPAC name is 5-[(1S,3R)-3-chloro-2,3-dihydro-1H-inden-1-yl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(1S,3R)-3-chloro-2,3-dihydro-1H-inden-1-yl]-1,3-benzodioxole
PubChem CID129392555
Molecular FormulaC16H13ClO2
Molecular Weight272.73 g/mol
Exact Mass272.06
IUPAC Name5-[(1S,3R)-3-chloro-2,3-dihydro-1H-inden-1-yl]-1,3-benzodioxole
SMILESCl[C@@H]1C[C@@H](c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C16H13ClO2/c17-14-8-13(11-3-1-2-4-12(11)14)10-5-6-15-16(7-10)19-9-18-15/h1-7,13-14H,8-9H2/t13-,14+/m0/s1
InChIKeyNUTPROPWGPYRSU-UONOGXRCSA-N
XLogP4.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3R)-3-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-inden-1-yl]methanamine
CID 69207176
(1R,3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-2,3-dihydro-1H-inden-1-amine
CID 69206313
(1R,3S)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-methyl-2,3-dihydro-1H-inden-1-amine
CID 69207213
(1R,3S)-1-chloro-3-(3-chlorophenyl)-2,3-dihydro-1H-indene
CID 129405682
(2S,4S)-2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol
CID 11277233
2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol
CID 72766058
5-[(3R,6R)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole
CID 101066122
3-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,4-benzodioxine
CID 57131096
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-isoindole
CID 15859200
(1R)-1-(1,3-benzodioxol-5-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 11196421
(1R,3aR,4S,6aS)-1,4-bis(1,3-benzodioxol-5-yl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 92542340
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,3R)-3-chloro-2,3-dihydro-1H-inden-1-yl]-1,3-benzodioxole?
The IUPAC name of 5-[(1S,3R)-3-chloro-2,3-dihydro-1H-inden-1-yl]-1,3-benzodioxole (CID 129392555) is 5-[(1S,3R)-3-chloro-2,3-dihydro-1H-inden-1-yl]-1,3-benzodioxole.
What is the SMILES notation for 5-[(1S,3R)-3-chloro-2,3-dihydro-1H-inden-1-yl]-1,3-benzodioxole?
The canonical SMILES for 5-[(1S,3R)-3-chloro-2,3-dihydro-1H-inden-1-yl]-1,3-benzodioxole is Cl[C@@H]1C[C@@H](c2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of 5-[(1S,3R)-3-chloro-2,3-dihydro-1H-inden-1-yl]-1,3-benzodioxole?
The InChIKey is NUTPROPWGPYRSU-UONOGXRCSA-N. The full InChI is InChI=1S/C16H13ClO2/c17-14-8-13(11-3-1-2-4-12(11)14)10-5-6-15-16(7-10)19-9-18-15/h1-7,13-14H,8-9H2/t13-,14+/m0/s1.
What are the key properties of 5-[(1S,3R)-3-chloro-2,3-dihydro-1H-inden-1-yl]-1,3-benzodioxole?
5-[(1S,3R)-3-chloro-2,3-dihydro-1H-inden-1-yl]-1,3-benzodioxole has a molecular weight of 272.73 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,3R)-3-chloro-2,3-dihydro-1H-inden-1-yl]-1,3-benzodioxole is sourced from PubChem (CID 129392555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).