2-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpyrrolidine

C12H14ClNO2 — CID 117351983

IUPAC2-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpyrrolidine
SMILESCC1(c2cc(Cl)cc3c2OCO3)CCCN1
InChIInChI=1S/C12H14ClNO2/c1-12(3-2-4-14-12)9-5-8(13)6-10-11(9)16-7-15-10/h5-6,14H,2-4,7H2,1H3
InChIKeyWKXWNHKREDYZGR-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.67
Rot. Bonds1

About 2-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpyrrolidine

2-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpyrrolidine (PubChem CID 117351983) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 2-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpyrrolidine.

Molecular Properties

Compound Name2-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpyrrolidine
PubChem CID117351983
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name2-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpyrrolidine
SMILESCC1(c2cc(Cl)cc3c2OCO3)CCCN1
InChIInChI=1S/C12H14ClNO2/c1-12(3-2-4-14-12)9-5-8(13)6-10-11(9)16-7-15-10/h5-6,14H,2-4,7H2,1H3
InChIKeyWKXWNHKREDYZGR-UHFFFAOYSA-N
XLogP2.67
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine
CID 117387308
2-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine
CID 117423010
2-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine
CID 117423009
2-methyl-2-(7-methyl-1,3-benzodioxol-5-yl)pyrrolidine
CID 117312549
2-(6-bromo-1,3-benzodioxol-5-yl)-2-methylpyrrolidine
CID 117456976
1-(6-chloro-1,3-benzodioxol-4-yl)cyclopropan-1-ol
CID 117303319
2-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpyrrolidine
CID 117456233
2-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]-2-methylpyrrolidine
CID 117376091
2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine
CID 117423013
2-[5-chloro-2-(methoxymethyl)phenyl]-2-methylpyrrolidine
CID 117352130
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrrolidine
CID 117387306
2-(3-tert-butyl-5-chloro-2-methoxyphenyl)-2-methylpyrrolidine
CID 117452830

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpyrrolidine?
The IUPAC name of 2-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpyrrolidine (CID 117351983) is 2-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpyrrolidine.
What is the SMILES notation for 2-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpyrrolidine?
The canonical SMILES for 2-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpyrrolidine is CC1(c2cc(Cl)cc3c2OCO3)CCCN1.
What is the InChIKey of 2-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpyrrolidine?
The InChIKey is WKXWNHKREDYZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-12(3-2-4-14-12)9-5-8(13)6-10-11(9)16-7-15-10/h5-6,14H,2-4,7H2,1H3.
What are the key properties of 2-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpyrrolidine?
2-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpyrrolidine has a molecular weight of 239.70 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpyrrolidine is sourced from PubChem (CID 117351983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).