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

C11H13ClO4 — CID 117363636

IUPAC3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)propan-1-ol
SMILESCOc1c(CCCO)cc2c(c1Cl)OCO2
InChIInChI=1S/C11H13ClO4/c1-14-10-7(3-2-4-13)5-8-11(9(10)12)16-6-15-8/h5,13H,2-4,6H2,1H3
InChIKeyJUCXSFOZHXZDCV-UHFFFAOYSA-N
MW244.67 g/mol
LogP2.00
Rot. Bonds4

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

3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)propan-1-ol (PubChem CID 117363636) has the molecular formula C11H13ClO4 and a molecular weight of 244.67 g/mol. Its IUPAC name is 3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)propan-1-ol.

Molecular Properties

Compound Name3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)propan-1-ol
PubChem CID117363636
Molecular FormulaC11H13ClO4
Molecular Weight244.67 g/mol
Exact Mass244.05
IUPAC Name3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)propan-1-ol
SMILESCOc1c(CCCO)cc2c(c1Cl)OCO2
InChIInChI=1S/C11H13ClO4/c1-14-10-7(3-2-4-13)5-8-11(9(10)12)16-6-15-8/h5,13H,2-4,6H2,1H3
InChIKeyJUCXSFOZHXZDCV-UHFFFAOYSA-N
XLogP2.00
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.67
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)ethanol
CID 117333233
3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)propan-1-ol
CID 71202957
(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)methanol
CID 84682239
4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117434316
3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propan-1-ol
CID 117329520
2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)acetonitrile
CID 84790456
3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 117462277
3-(3-chloro-5-ethyl-2,4-dimethoxyphenyl)propan-1-ol
CID 117400675
3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117434366
2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117400131
5-chloro-7-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117363634
2-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)ethanol
CID 117305868

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)propan-1-ol?
The IUPAC name of 3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)propan-1-ol (CID 117363636) is 3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)propan-1-ol.
What is the SMILES notation for 3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)propan-1-ol?
The canonical SMILES for 3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)propan-1-ol is COc1c(CCCO)cc2c(c1Cl)OCO2.
What is the InChIKey of 3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)propan-1-ol?
The InChIKey is JUCXSFOZHXZDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4/c1-14-10-7(3-2-4-13)5-8-11(9(10)12)16-6-15-8/h5,13H,2-4,6H2,1H3.
What are the key properties of 3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)propan-1-ol?
3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)propan-1-ol has a molecular weight of 244.67 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)propan-1-ol is sourced from PubChem (CID 117363636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).