2-(6-chloro-4H-1,3-benzodioxin-7-yl)-2-methylpropan-1-ol

C12H15ClO3 — CID 117358844

IUPAC2-(6-chloro-4H-1,3-benzodioxin-7-yl)-2-methylpropan-1-ol
SMILESCC(C)(CO)c1cc2c(cc1Cl)COCO2
InChIInChI=1S/C12H15ClO3/c1-12(2,6-14)9-4-11-8(3-10(9)13)5-15-7-16-11/h3-4,14H,5-7H2,1-2H3
InChIKeyMDPZQQQPEBHYLF-UHFFFAOYSA-N
MW242.70 g/mol
LogP2.48
Rot. Bonds2

About 2-(6-chloro-4H-1,3-benzodioxin-7-yl)-2-methylpropan-1-ol

2-(6-chloro-4H-1,3-benzodioxin-7-yl)-2-methylpropan-1-ol (PubChem CID 117358844) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 2-(6-chloro-4H-1,3-benzodioxin-7-yl)-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-(6-chloro-4H-1,3-benzodioxin-7-yl)-2-methylpropan-1-ol
PubChem CID117358844
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name2-(6-chloro-4H-1,3-benzodioxin-7-yl)-2-methylpropan-1-ol
SMILESCC(C)(CO)c1cc2c(cc1Cl)COCO2
InChIInChI=1S/C12H15ClO3/c1-12(2,6-14)9-4-11-8(3-10(9)13)5-15-7-16-11/h3-4,14H,5-7H2,1-2H3
InChIKeyMDPZQQQPEBHYLF-UHFFFAOYSA-N
XLogP2.48
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-bromo-4H-1,3-benzodioxin-7-yl)-2-methylpropan-1-ol
CID 117463067
3-(6-chloro-4H-1,3-benzodioxin-7-yl)-3-methylbutanoic acid
CID 117429709
6,7-dichloro-4H-1,3-benzodioxine
CID 90695645
2-(6-bromo-4H-1,3-benzodioxin-8-yl)-2-methylpropan-1-ol
CID 117463066
2-(6-chloro-1,3-benzodioxol-5-yl)-2-fluoropropan-1-ol
CID 105424287
2-(6-chloro-1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 105424248
3-(6-chloro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117394868
2-(6-fluoro-4H-1,3-benzodioxin-7-yl)propan-2-amine
CID 117301446
2-(6-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 117321978
O-[(6-chloro-4H-1,3-benzodioxin-7-yl)methyl]hydroxylamine
CID 117307236
2-(6-chloro-1,3-benzodioxol-5-yl)-2,2-difluoroethanol
CID 105424288
2-(4-chloro-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 117329555

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-4H-1,3-benzodioxin-7-yl)-2-methylpropan-1-ol?
The IUPAC name of 2-(6-chloro-4H-1,3-benzodioxin-7-yl)-2-methylpropan-1-ol (CID 117358844) is 2-(6-chloro-4H-1,3-benzodioxin-7-yl)-2-methylpropan-1-ol.
What is the SMILES notation for 2-(6-chloro-4H-1,3-benzodioxin-7-yl)-2-methylpropan-1-ol?
The canonical SMILES for 2-(6-chloro-4H-1,3-benzodioxin-7-yl)-2-methylpropan-1-ol is CC(C)(CO)c1cc2c(cc1Cl)COCO2.
What is the InChIKey of 2-(6-chloro-4H-1,3-benzodioxin-7-yl)-2-methylpropan-1-ol?
The InChIKey is MDPZQQQPEBHYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-12(2,6-14)9-4-11-8(3-10(9)13)5-15-7-16-11/h3-4,14H,5-7H2,1-2H3.
What are the key properties of 2-(6-chloro-4H-1,3-benzodioxin-7-yl)-2-methylpropan-1-ol?
2-(6-chloro-4H-1,3-benzodioxin-7-yl)-2-methylpropan-1-ol has a molecular weight of 242.70 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-4H-1,3-benzodioxin-7-yl)-2-methylpropan-1-ol is sourced from PubChem (CID 117358844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).