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

C11H13ClO3 — CID 117329520

IUPAC3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propan-1-ol
SMILESCc1c(Cl)c(CCCO)cc2c1OCO2
InChIInChI=1S/C11H13ClO3/c1-7-10(12)8(3-2-4-13)5-9-11(7)15-6-14-9/h5,13H,2-4,6H2,1H3
InChIKeyHYYAVDVGDPZQFG-UHFFFAOYSA-N
MW228.67 g/mol
LogP2.30
Rot. Bonds3

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

3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propan-1-ol (PubChem CID 117329520) has the molecular formula C11H13ClO3 and a molecular weight of 228.67 g/mol. Its IUPAC name is 3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propan-1-ol.

Molecular Properties

Compound Name3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propan-1-ol
PubChem CID117329520
Molecular FormulaC11H13ClO3
Molecular Weight228.67 g/mol
Exact Mass228.06
IUPAC Name3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propan-1-ol
SMILESCc1c(Cl)c(CCCO)cc2c1OCO2
InChIInChI=1S/C11H13ClO3/c1-7-10(12)8(3-2-4-13)5-9-11(7)15-6-14-9/h5,13H,2-4,6H2,1H3
InChIKeyHYYAVDVGDPZQFG-UHFFFAOYSA-N
XLogP2.30
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

2-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)ethanol
CID 117305868
4-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)butanoic acid
CID 117394975
3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)propan-1-ol
CID 117363636
2-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)acetonitrile
CID 84780937
3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)propan-1-ol
CID 71202957
3-(6,7-dimethyl-1,3-benzodioxol-4-yl)propan-1-ol
CID 117297652
3-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 117462920
3-[6-(2-hydroxyethyl)-1,3-benzodioxol-5-yl]propan-1-ol
CID 91665287
5-chloro-7-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117363634
2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)ethanol
CID 117333233
3-(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)propan-1-ol
CID 117328430
4-chloro-6-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84671070

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propan-1-ol?
The IUPAC name of 3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propan-1-ol (CID 117329520) is 3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propan-1-ol.
What is the SMILES notation for 3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propan-1-ol?
The canonical SMILES for 3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propan-1-ol is Cc1c(Cl)c(CCCO)cc2c1OCO2.
What is the InChIKey of 3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propan-1-ol?
The InChIKey is HYYAVDVGDPZQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-7-10(12)8(3-2-4-13)5-9-11(7)15-6-14-9/h5,13H,2-4,6H2,1H3.
What are the key properties of 3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propan-1-ol?
3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propan-1-ol has a molecular weight of 228.67 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propan-1-ol is sourced from PubChem (CID 117329520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).