1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-2-ol

C11H13ClO3 — CID 117329398

IUPAC1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-2-ol
SMILESCc1c(CC(C)O)cc(Cl)c2c1OCO2
InChIInChI=1S/C11H13ClO3/c1-6(13)3-8-4-9(12)11-10(7(8)2)14-5-15-11/h4,6,13H,3,5H2,1-2H3
InChIKeyGIKRTKKGVQWSAI-UHFFFAOYSA-N
MW228.67 g/mol
LogP2.30
Rot. Bonds2

About 1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-2-ol

1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-2-ol (PubChem CID 117329398) has the molecular formula C11H13ClO3 and a molecular weight of 228.67 g/mol. Its IUPAC name is 1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-2-ol.

Molecular Properties

Compound Name1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-2-ol
PubChem CID117329398
Molecular FormulaC11H13ClO3
Molecular Weight228.67 g/mol
Exact Mass228.06
IUPAC Name1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-2-ol
SMILESCc1c(CC(C)O)cc(Cl)c2c1OCO2
InChIInChI=1S/C11H13ClO3/c1-6(13)3-8-4-9(12)11-10(7(8)2)14-5-15-11/h4,6,13H,3,5H2,1-2H3
InChIKeyGIKRTKKGVQWSAI-UHFFFAOYSA-N
XLogP2.30
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.67
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-ol
CID 117358648
1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)ethanol
CID 84680593
2-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)ethanol
CID 117305862
2-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)ethanamine
CID 84679955
2-amino-2-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)ethanol
CID 84693061
1-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)propan-2-ol
CID 117358658
1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)propan-2-amine
CID 117432619
1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanone
CID 84702820
1-(7-methyl-1,3-benzodioxol-5-yl)propan-2-ol
CID 117284494
3-amino-1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-1-one
CID 117356143
3-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117429705
1-(5-chloro-2-methoxy-4-methylphenyl)propan-2-ol
CID 117306080

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-2-ol?
The IUPAC name of 1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-2-ol (CID 117329398) is 1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-2-ol.
What is the SMILES notation for 1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-2-ol?
The canonical SMILES for 1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-2-ol is Cc1c(CC(C)O)cc(Cl)c2c1OCO2.
What is the InChIKey of 1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-2-ol?
The InChIKey is GIKRTKKGVQWSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-6(13)3-8-4-9(12)11-10(7(8)2)14-5-15-11/h4,6,13H,3,5H2,1-2H3.
What are the key properties of 1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-2-ol?
1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-2-ol has a molecular weight of 228.67 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-2-ol is sourced from PubChem (CID 117329398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).