3-(7-chloro-1,3-benzodioxole-5-carbonyl)cyclohexan-1-one

C14H13ClO4 — CID 79625852

IUPAC3-(7-chloro-1,3-benzodioxole-5-carbonyl)cyclohexan-1-one
SMILESO=C1CCCC(C(=O)c2cc(Cl)c3c(c2)OCO3)C1
InChIInChI=1S/C14H13ClO4/c15-11-5-9(6-12-14(11)19-7-18-12)13(17)8-2-1-3-10(16)4-8/h5-6,8H,1-4,7H2
InChIKeySPPVMYVJEFTDEK-UHFFFAOYSA-N
MW280.71 g/mol
LogP3.01
Rot. Bonds2

About 3-(7-chloro-1,3-benzodioxole-5-carbonyl)cyclohexan-1-one

3-(7-chloro-1,3-benzodioxole-5-carbonyl)cyclohexan-1-one (PubChem CID 79625852) has the molecular formula C14H13ClO4 and a molecular weight of 280.71 g/mol. Its IUPAC name is 3-(7-chloro-1,3-benzodioxole-5-carbonyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(7-chloro-1,3-benzodioxole-5-carbonyl)cyclohexan-1-one
PubChem CID79625852
Molecular FormulaC14H13ClO4
Molecular Weight280.71 g/mol
Exact Mass280.05
IUPAC Name3-(7-chloro-1,3-benzodioxole-5-carbonyl)cyclohexan-1-one
SMILESO=C1CCCC(C(=O)c2cc(Cl)c3c(c2)OCO3)C1
InChIInChI=1S/C14H13ClO4/c15-11-5-9(6-12-14(11)19-7-18-12)13(17)8-2-1-3-10(16)4-8/h5-6,8H,1-4,7H2
InChIKeySPPVMYVJEFTDEK-UHFFFAOYSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-1,3-benzodioxole-5-carbonyl)cyclohexan-1-one?
The IUPAC name of 3-(7-chloro-1,3-benzodioxole-5-carbonyl)cyclohexan-1-one (CID 79625852) is 3-(7-chloro-1,3-benzodioxole-5-carbonyl)cyclohexan-1-one.
What is the SMILES notation for 3-(7-chloro-1,3-benzodioxole-5-carbonyl)cyclohexan-1-one?
The canonical SMILES for 3-(7-chloro-1,3-benzodioxole-5-carbonyl)cyclohexan-1-one is O=C1CCCC(C(=O)c2cc(Cl)c3c(c2)OCO3)C1.
What is the InChIKey of 3-(7-chloro-1,3-benzodioxole-5-carbonyl)cyclohexan-1-one?
The InChIKey is SPPVMYVJEFTDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO4/c15-11-5-9(6-12-14(11)19-7-18-12)13(17)8-2-1-3-10(16)4-8/h5-6,8H,1-4,7H2.
What are the key properties of 3-(7-chloro-1,3-benzodioxole-5-carbonyl)cyclohexan-1-one?
3-(7-chloro-1,3-benzodioxole-5-carbonyl)cyclohexan-1-one has a molecular weight of 280.71 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-1,3-benzodioxole-5-carbonyl)cyclohexan-1-one is sourced from PubChem (CID 79625852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).