1-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)propan-2-ol

C12H15ClO3 — CID 117358658

IUPAC1-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)propan-2-ol
SMILESCCc1c(CC(C)O)cc2c(c1Cl)OCO2
InChIInChI=1S/C12H15ClO3/c1-3-9-8(4-7(2)14)5-10-12(11(9)13)16-6-15-10/h5,7,14H,3-4,6H2,1-2H3
InChIKeyLGZKCERUYAXQNS-UHFFFAOYSA-N
MW242.70 g/mol
LogP2.55
Rot. Bonds3

About 1-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)propan-2-ol

1-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)propan-2-ol (PubChem CID 117358658) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 1-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)propan-2-ol.

Molecular Properties

Compound Name1-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)propan-2-ol
PubChem CID117358658
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name1-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)propan-2-ol
SMILESCCc1c(CC(C)O)cc2c(c1Cl)OCO2
InChIInChI=1S/C12H15ClO3/c1-3-9-8(4-7(2)14)5-10-12(11(9)13)16-6-15-10/h5,7,14H,3-4,6H2,1-2H3
InChIKeyLGZKCERUYAXQNS-UHFFFAOYSA-N
XLogP2.55
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)methanesulfonyl chloride
CID 117478459
6-(2-aminopropyl)-4-chloro-1,3-benzodioxol-5-ol
CID 117331311
ethyl 2-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117462323
1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-2-ol
CID 117329398
1-(7-methyl-1,3-benzodioxol-5-yl)propan-2-ol
CID 117284494
4-chloro-6-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84671070
[1-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine
CID 117452651
2-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)ethanamine
CID 84679932
1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]propan-2-ol
CID 117353229
1-(7-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 63895238
(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)methanol
CID 84682239
1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)propan-2-ol
CID 117425419

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)propan-2-ol?
The IUPAC name of 1-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)propan-2-ol (CID 117358658) is 1-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)propan-2-ol.
What is the SMILES notation for 1-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)propan-2-ol?
The canonical SMILES for 1-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)propan-2-ol is CCc1c(CC(C)O)cc2c(c1Cl)OCO2.
What is the InChIKey of 1-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)propan-2-ol?
The InChIKey is LGZKCERUYAXQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-3-9-8(4-7(2)14)5-10-12(11(9)13)16-6-15-10/h5,7,14H,3-4,6H2,1-2H3.
What are the key properties of 1-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)propan-2-ol?
1-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)propan-2-ol has a molecular weight of 242.70 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)propan-2-ol is sourced from PubChem (CID 117358658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).