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

C9H9ClO4 — CID 84682239

IUPAC(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)methanol
SMILESCOc1c(CO)cc2c(c1Cl)OCO2
InChIInChI=1S/C9H9ClO4/c1-12-8-5(3-11)2-6-9(7(8)10)14-4-13-6/h2,11H,3-4H2,1H3
InChIKeySEBOREUGFWEVJG-UHFFFAOYSA-N
MW216.62 g/mol
LogP1.57
Rot. Bonds2

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

(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)methanol (PubChem CID 84682239) has the molecular formula C9H9ClO4 and a molecular weight of 216.62 g/mol. Its IUPAC name is (7-chloro-6-methoxy-1,3-benzodioxol-5-yl)methanol.

Molecular Properties

Compound Name(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)methanol
PubChem CID84682239
Molecular FormulaC9H9ClO4
Molecular Weight216.62 g/mol
Exact Mass216.02
IUPAC Name(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)methanol
SMILESCOc1c(CO)cc2c(c1Cl)OCO2
InChIInChI=1S/C9H9ClO4/c1-12-8-5(3-11)2-6-9(7(8)10)14-4-13-6/h2,11H,3-4H2,1H3
InChIKeySEBOREUGFWEVJG-UHFFFAOYSA-N
XLogP1.57
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.62
LogP ≤ 51.57
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-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)propan-1-ol
CID 117363636
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
4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117434316
4-chloro-6-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84671070
2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117400131
ethyl 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetate
CID 117462242
3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)propan-1-ol
CID 71202957
3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117434366
4-amino-4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117464341
5-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
CID 117425013

Frequently Asked Questions

What is the IUPAC name of (7-chloro-6-methoxy-1,3-benzodioxol-5-yl)methanol?
The IUPAC name of (7-chloro-6-methoxy-1,3-benzodioxol-5-yl)methanol (CID 84682239) is (7-chloro-6-methoxy-1,3-benzodioxol-5-yl)methanol.
What is the SMILES notation for (7-chloro-6-methoxy-1,3-benzodioxol-5-yl)methanol?
The canonical SMILES for (7-chloro-6-methoxy-1,3-benzodioxol-5-yl)methanol is COc1c(CO)cc2c(c1Cl)OCO2.
What is the InChIKey of (7-chloro-6-methoxy-1,3-benzodioxol-5-yl)methanol?
The InChIKey is SEBOREUGFWEVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4/c1-12-8-5(3-11)2-6-9(7(8)10)14-4-13-6/h2,11H,3-4H2,1H3.
What are the key properties of (7-chloro-6-methoxy-1,3-benzodioxol-5-yl)methanol?
(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)methanol has a molecular weight of 216.62 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-6-methoxy-1,3-benzodioxol-5-yl)methanol is sourced from PubChem (CID 84682239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).