(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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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).