(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-cycloheptylmethanone

C16H19ClO3 — CID 62587037

IUPAC(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-cycloheptylmethanone
SMILESO=C(c1cc2c(cc1Cl)OCCO2)C1CCCCCC1
InChIInChI=1S/C16H19ClO3/c17-13-10-15-14(19-7-8-20-15)9-12(13)16(18)11-5-3-1-2-4-6-11/h9-11H,1-8H2
InChIKeyWJBDEBXQHYBORN-UHFFFAOYSA-N
MW294.78 g/mol
LogP4.26
Rot. Bonds2

About (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-cycloheptylmethanone

(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-cycloheptylmethanone (PubChem CID 62587037) has the molecular formula C16H19ClO3 and a molecular weight of 294.78 g/mol. Its IUPAC name is (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-cycloheptylmethanone.

Molecular Properties

Compound Name(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-cycloheptylmethanone
PubChem CID62587037
Molecular FormulaC16H19ClO3
Molecular Weight294.78 g/mol
Exact Mass294.10
IUPAC Name(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-cycloheptylmethanone
SMILESO=C(c1cc2c(cc1Cl)OCCO2)C1CCCCCC1
InChIInChI=1S/C16H19ClO3/c17-13-10-15-14(19-7-8-20-15)9-12(13)16(18)11-5-3-1-2-4-6-11/h9-11H,1-8H2
InChIKeyWJBDEBXQHYBORN-UHFFFAOYSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(1,1-dioxothiolan-3-yl)methanone
CID 64911293
[7-[6-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-cyclopropylmethanone
CID 45490382
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-piperidin-2-ylmethanone
CID 64865742
6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl chloride
CID 82632082
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopentylpropan-1-one
CID 43340577
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopropylmethanone
CID 25250103
(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-cycloheptylmethanone
CID 113425372
cyclobutyl-(2,4-dichlorophenyl)methanone
CID 24724148
(2-chlorofuran-3-yl)-cyclohexylmethanone
CID 106690833
(2-chloro-4-methoxyphenyl)-cyclooctylmethanone
CID 65018637
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptanecarboxamide
CID 62585586
cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methanone
CID 177352316

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-cycloheptylmethanone?
The IUPAC name of (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-cycloheptylmethanone (CID 62587037) is (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-cycloheptylmethanone.
What is the SMILES notation for (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-cycloheptylmethanone?
The canonical SMILES for (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-cycloheptylmethanone is O=C(c1cc2c(cc1Cl)OCCO2)C1CCCCCC1.
What is the InChIKey of (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-cycloheptylmethanone?
The InChIKey is WJBDEBXQHYBORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO3/c17-13-10-15-14(19-7-8-20-15)9-12(13)16(18)11-5-3-1-2-4-6-11/h9-11H,1-8H2.
What are the key properties of (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-cycloheptylmethanone?
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-cycloheptylmethanone has a molecular weight of 294.78 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-cycloheptylmethanone is sourced from PubChem (CID 62587037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).