(7-chloro-3-methyl-1,5-dihydro-2,4-benzodioxepin-3-yl)methanol

C11H13ClO3 — CID 115062940

IUPAC(7-chloro-3-methyl-1,5-dihydro-2,4-benzodioxepin-3-yl)methanol
SMILESCC1(CO)OCc2ccc(Cl)cc2CO1
InChIInChI=1S/C11H13ClO3/c1-11(7-13)14-5-8-2-3-10(12)4-9(8)6-15-11/h2-4,13H,5-7H2,1H3
InChIKeyRJSWOMVHZAIEFQ-UHFFFAOYSA-N
MW228.67 g/mol
LogP2.10
Rot. Bonds1

About (7-chloro-3-methyl-1,5-dihydro-2,4-benzodioxepin-3-yl)methanol

(7-chloro-3-methyl-1,5-dihydro-2,4-benzodioxepin-3-yl)methanol (PubChem CID 115062940) has the molecular formula C11H13ClO3 and a molecular weight of 228.67 g/mol. Its IUPAC name is (7-chloro-3-methyl-1,5-dihydro-2,4-benzodioxepin-3-yl)methanol.

Molecular Properties

Compound Name(7-chloro-3-methyl-1,5-dihydro-2,4-benzodioxepin-3-yl)methanol
PubChem CID115062940
Molecular FormulaC11H13ClO3
Molecular Weight228.67 g/mol
Exact Mass228.06
IUPAC Name(7-chloro-3-methyl-1,5-dihydro-2,4-benzodioxepin-3-yl)methanol
SMILESCC1(CO)OCc2ccc(Cl)cc2CO1
InChIInChI=1S/C11H13ClO3/c1-11(7-13)14-5-8-2-3-10(12)4-9(8)6-15-11/h2-4,13H,5-7H2,1H3
InChIKeyRJSWOMVHZAIEFQ-UHFFFAOYSA-N
XLogP2.10
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.67
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-3-methyl-1,5-dihydro-2,4-benzodioxepin-3-yl)methanol?
The IUPAC name of (7-chloro-3-methyl-1,5-dihydro-2,4-benzodioxepin-3-yl)methanol (CID 115062940) is (7-chloro-3-methyl-1,5-dihydro-2,4-benzodioxepin-3-yl)methanol.
What is the SMILES notation for (7-chloro-3-methyl-1,5-dihydro-2,4-benzodioxepin-3-yl)methanol?
The canonical SMILES for (7-chloro-3-methyl-1,5-dihydro-2,4-benzodioxepin-3-yl)methanol is CC1(CO)OCc2ccc(Cl)cc2CO1.
What is the InChIKey of (7-chloro-3-methyl-1,5-dihydro-2,4-benzodioxepin-3-yl)methanol?
The InChIKey is RJSWOMVHZAIEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-11(7-13)14-5-8-2-3-10(12)4-9(8)6-15-11/h2-4,13H,5-7H2,1H3.
What are the key properties of (7-chloro-3-methyl-1,5-dihydro-2,4-benzodioxepin-3-yl)methanol?
(7-chloro-3-methyl-1,5-dihydro-2,4-benzodioxepin-3-yl)methanol has a molecular weight of 228.67 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-3-methyl-1,5-dihydro-2,4-benzodioxepin-3-yl)methanol is sourced from PubChem (CID 115062940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).