1-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanone

C13H13ClO3 — CID 117384682

IUPAC1-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanone
SMILESCC(=O)c1cc(Cl)c2c(c1)OCC1(CC1)CO2
InChIInChI=1S/C13H13ClO3/c1-8(15)9-4-10(14)12-11(5-9)16-6-13(2-3-13)7-17-12/h4-5H,2-3,6-7H2,1H3
InChIKeySNJWTSCLKIZCQX-UHFFFAOYSA-N
MW252.70 g/mol
LogP3.09
Rot. Bonds1

About 1-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanone

1-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanone (PubChem CID 117384682) has the molecular formula C13H13ClO3 and a molecular weight of 252.70 g/mol. Its IUPAC name is 1-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanone.

Molecular Properties

Compound Name1-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanone
PubChem CID117384682
Molecular FormulaC13H13ClO3
Molecular Weight252.70 g/mol
Exact Mass252.06
IUPAC Name1-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanone
SMILESCC(=O)c1cc(Cl)c2c(c1)OCC1(CC1)CO2
InChIInChI=1S/C13H13ClO3/c1-8(15)9-4-10(14)12-11(5-9)16-6-13(2-3-13)7-17-12/h4-5H,2-3,6-7H2,1H3
InChIKeySNJWTSCLKIZCQX-UHFFFAOYSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanone with MolForge

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Related Compounds

3-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)propanoic acid
CID 117454332
2-amino-1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanone
CID 117427479
4-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanoic acid
CID 117478048
3-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanal
CID 117450830
O-[(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)methyl]hydroxylamine
CID 117392276
1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)-2-(methylamino)ethanone
CID 117452218
5-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 115877596
7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-ol
CID 84690726
7-acetyl-9-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82231827
2-(methylamino)-1-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylethanone
CID 117370349
1-[(1S,2S)-2-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)cyclopropyl]ethanone
CID 134401425
5-chloro-N,N-diethyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 60651938

Frequently Asked Questions

What is the IUPAC name of 1-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanone?
The IUPAC name of 1-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanone (CID 117384682) is 1-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanone.
What is the SMILES notation for 1-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanone?
The canonical SMILES for 1-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanone is CC(=O)c1cc(Cl)c2c(c1)OCC1(CC1)CO2.
What is the InChIKey of 1-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanone?
The InChIKey is SNJWTSCLKIZCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO3/c1-8(15)9-4-10(14)12-11(5-9)16-6-13(2-3-13)7-17-12/h4-5H,2-3,6-7H2,1H3.
What are the key properties of 1-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanone?
1-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanone has a molecular weight of 252.70 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanone is sourced from PubChem (CID 117384682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).