2-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)morpholine

C12H14ClNO3 — CID 117392145

IUPAC2-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)morpholine
SMILESCc1cc2c(c(Cl)c1C1CNCCO1)OCO2
InChIInChI=1S/C12H14ClNO3/c1-7-4-8-12(17-6-16-8)11(13)10(7)9-5-14-2-3-15-9/h4,9,14H,2-3,5-6H2,1H3
InChIKeyJCCOAFXKNCEFKY-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.04
Rot. Bonds1

About 2-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)morpholine

2-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)morpholine (PubChem CID 117392145) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 2-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)morpholine.

Molecular Properties

Compound Name2-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)morpholine
PubChem CID117392145
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name2-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)morpholine
SMILESCc1cc2c(c(Cl)c1C1CNCCO1)OCO2
InChIInChI=1S/C12H14ClNO3/c1-7-4-8-12(17-6-16-8)11(13)10(7)9-5-14-2-3-15-9/h4,9,14H,2-3,5-6H2,1H3
InChIKeyJCCOAFXKNCEFKY-UHFFFAOYSA-N
XLogP2.04
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-6-methyl-1,3-benzodioxol-5-yl)morpholine
CID 117483006
2-(6,7-dimethyl-1,3-benzodioxol-5-yl)morpholine
CID 117342217
2-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)morpholine
CID 117427284
2-(4-tert-butyl-2,6-dimethylphenyl)morpholine
CID 82296070
2-(4-chloro-2,3-dimethoxy-6-methylphenyl)morpholine
CID 117432137
2-chloro-6-methyl-4-morpholin-2-ylphenol
CID 84791758
2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)morpholine
CID 117376104
2-(6-chloro-4H-1,3-benzodioxin-5-yl)morpholine
CID 117392146
3-chloro-6-methoxy-4-methyl-2-morpholin-2-ylphenol
CID 117397860
6-bromo-7-morpholin-2-yl-1,3-benzodioxole-4-carbaldehyde
CID 117499066
3-bromo-2,5-dimethyl-6-morpholin-2-ylphenol
CID 115004627
2-(2-bromo-3,6-dimethylphenyl)morpholine
CID 84808936

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)morpholine?
The IUPAC name of 2-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)morpholine (CID 117392145) is 2-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)morpholine.
What is the SMILES notation for 2-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)morpholine?
The canonical SMILES for 2-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)morpholine is Cc1cc2c(c(Cl)c1C1CNCCO1)OCO2.
What is the InChIKey of 2-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)morpholine?
The InChIKey is JCCOAFXKNCEFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-7-4-8-12(17-6-16-8)11(13)10(7)9-5-14-2-3-15-9/h4,9,14H,2-3,5-6H2,1H3.
What are the key properties of 2-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)morpholine?
2-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)morpholine has a molecular weight of 255.70 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)morpholine is sourced from PubChem (CID 117392145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).