1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)propan-2-ol

C14H17ClO3 — CID 117425419

IUPAC1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)propan-2-ol
SMILESCC(O)Cc1cc2c(cc1Cl)OCC1(CC1)CO2
InChIInChI=1S/C14H17ClO3/c1-9(16)4-10-5-12-13(6-11(10)15)18-8-14(2-3-14)7-17-12/h5-6,9,16H,2-4,7-8H2,1H3
InChIKeyNBQDRKMDTITVDR-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.81
Rot. Bonds2

About 1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)propan-2-ol

1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)propan-2-ol (PubChem CID 117425419) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is 1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)propan-2-ol.

Molecular Properties

Compound Name1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)propan-2-ol
PubChem CID117425419
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Name1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)propan-2-ol
SMILESCC(O)Cc1cc2c(cc1Cl)OCC1(CC1)CO2
InChIInChI=1S/C14H17ClO3/c1-9(16)4-10-5-12-13(6-11(10)15)18-8-14(2-3-14)7-17-12/h5-6,9,16H,2-4,7-8H2,1H3
InChIKeyNBQDRKMDTITVDR-UHFFFAOYSA-N
XLogP2.81
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)propan-2-ol with MolForge

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Related Compounds

7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-ol
CID 84690726
1-[(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)methyl]cyclopropan-1-amine
CID 117448914
1-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)propan-2-ol
CID 117484316
1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)-2-methylpropan-2-amine
CID 117452697
1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)-2-(methylamino)ethanone
CID 117452218
(2R)-1-(6-chloro-1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 124636589
1-(6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-ol
CID 117345188
2-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 131351020
6-chloro-7-(2-methylbut-3-enyl)-2,3-dihydro-1,4-benzodioxine
CID 83922294
2-[1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-yl]propane-1,3-diamine
CID 83922223
1-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)propan-2-ol
CID 117358658
1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-2-ol
CID 117329398

Frequently Asked Questions

What is the IUPAC name of 1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)propan-2-ol?
The IUPAC name of 1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)propan-2-ol (CID 117425419) is 1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)propan-2-ol.
What is the SMILES notation for 1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)propan-2-ol?
The canonical SMILES for 1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)propan-2-ol is CC(O)Cc1cc2c(cc1Cl)OCC1(CC1)CO2.
What is the InChIKey of 1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)propan-2-ol?
The InChIKey is NBQDRKMDTITVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-9(16)4-10-5-12-13(6-11(10)15)18-8-14(2-3-14)7-17-12/h5-6,9,16H,2-4,7-8H2,1H3.
What are the key properties of 1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)propan-2-ol?
1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)propan-2-ol has a molecular weight of 268.74 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)propan-2-ol is sourced from PubChem (CID 117425419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).