(5-chloro-1,3-benzodioxol-2-yl)methanol

C8H7ClO3 — CID 115062717

IUPAC(5-chloro-1,3-benzodioxol-2-yl)methanol
SMILESOCC1Oc2ccc(Cl)cc2O1
InChIInChI=1S/C8H7ClO3/c9-5-1-2-6-7(3-5)12-8(4-10)11-6/h1-3,8,10H,4H2
InChIKeySXZFBWAPQKKLLR-UHFFFAOYSA-N
MW186.59 g/mol
LogP1.43
Rot. Bonds1

About (5-chloro-1,3-benzodioxol-2-yl)methanol

(5-chloro-1,3-benzodioxol-2-yl)methanol (PubChem CID 115062717) has the molecular formula C8H7ClO3 and a molecular weight of 186.59 g/mol. Its IUPAC name is (5-chloro-1,3-benzodioxol-2-yl)methanol.

Molecular Properties

Compound Name(5-chloro-1,3-benzodioxol-2-yl)methanol
PubChem CID115062717
Molecular FormulaC8H7ClO3
Molecular Weight186.59 g/mol
Exact Mass186.01
IUPAC Name(5-chloro-1,3-benzodioxol-2-yl)methanol
SMILESOCC1Oc2ccc(Cl)cc2O1
InChIInChI=1S/C8H7ClO3/c9-5-1-2-6-7(3-5)12-8(4-10)11-6/h1-3,8,10H,4H2
InChIKeySXZFBWAPQKKLLR-UHFFFAOYSA-N
XLogP1.43
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.59
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6-chloro-4H-1,3-benzodioxin-2-yl)methanol
CID 115062747
3-(5-chloro-1,3-benzodioxol-2-yl)propanoic acid
CID 84692155
[(2R)-6-chloro-2,3-dihydro-1-benzofuran-2-yl]methanol
CID 101091624
3-(bromomethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 90273101
(6-chloro-4H-1,3-benzodioxin-2-yl)methanamine
CID 115062690
[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine;sulfane
CID 159919789
6-chloro-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one
CID 3044533
(3R)-6-chloro-2,2,3-trifluoro-3H-1,4-benzodioxine
CID 97109365
3-(6-chloro-4H-1,3-benzodioxin-2-yl)propanoic acid
CID 115062714
(2S)-6-chloro-2-[(sulfinamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine
CID 71176548
3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]propanoic acid;hydrochloride
CID 67779822
5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42920084

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1,3-benzodioxol-2-yl)methanol?
The IUPAC name of (5-chloro-1,3-benzodioxol-2-yl)methanol (CID 115062717) is (5-chloro-1,3-benzodioxol-2-yl)methanol.
What is the SMILES notation for (5-chloro-1,3-benzodioxol-2-yl)methanol?
The canonical SMILES for (5-chloro-1,3-benzodioxol-2-yl)methanol is OCC1Oc2ccc(Cl)cc2O1.
What is the InChIKey of (5-chloro-1,3-benzodioxol-2-yl)methanol?
The InChIKey is SXZFBWAPQKKLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO3/c9-5-1-2-6-7(3-5)12-8(4-10)11-6/h1-3,8,10H,4H2.
What are the key properties of (5-chloro-1,3-benzodioxol-2-yl)methanol?
(5-chloro-1,3-benzodioxol-2-yl)methanol has a molecular weight of 186.59 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1,3-benzodioxol-2-yl)methanol is sourced from PubChem (CID 115062717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).