2-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)acetonitrile

C12H10ClNO2 — CID 84797793

IUPAC2-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)acetonitrile
SMILESN#CCc1cc2c(cc1Cl)OC1(CCC1)O2
InChIInChI=1S/C12H10ClNO2/c13-9-7-11-10(6-8(9)2-5-14)15-12(16-11)3-1-4-12/h6-7H,1-4H2
InChIKeyGKEGNLZXARUATB-UHFFFAOYSA-N
MW235.67 g/mol
LogP3.06
Rot. Bonds1

About 2-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)acetonitrile

2-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)acetonitrile (PubChem CID 84797793) has the molecular formula C12H10ClNO2 and a molecular weight of 235.67 g/mol. Its IUPAC name is 2-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)acetonitrile
PubChem CID84797793
Molecular FormulaC12H10ClNO2
Molecular Weight235.67 g/mol
Exact Mass235.04
IUPAC Name2-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)acetonitrile
SMILESN#CCc1cc2c(cc1Cl)OC1(CCC1)O2
InChIInChI=1S/C12H10ClNO2/c13-9-7-11-10(6-8(9)2-5-14)15-12(16-11)3-1-4-12/h6-7H,1-4H2
InChIKeyGKEGNLZXARUATB-UHFFFAOYSA-N
XLogP3.06
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)acetonitrile
CID 117377922
2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)acetonitrile
CID 84811717
2-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)ethanol
CID 117354034
1-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)cyclopropan-1-ol
CID 117420668
2-(2,5-dichloro-4-fluorophenyl)acetonitrile
CID 84777673
2-(2,4-dichloro-5-fluorophenyl)acetonitrile
CID 2774021
2-(4-amino-2-chloro-5-methylphenyl)acetonitrile
CID 131368499
1-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)cyclobutane-1-carboxylic acid
CID 117493597
2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)-N-methylethanamine
CID 117479948
4-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)-1,2-oxazol-5-amine
CID 117446934
2-(2-chloro-5-fluoro-4-iodophenyl)acetonitrile
CID 171005051
2-(5-bromo-2-chloro-4-methylphenyl)acetonitrile
CID 131491590

Frequently Asked Questions

What is the IUPAC name of 2-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)acetonitrile?
The IUPAC name of 2-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)acetonitrile (CID 84797793) is 2-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)acetonitrile.
What is the SMILES notation for 2-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)acetonitrile?
The canonical SMILES for 2-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)acetonitrile is N#CCc1cc2c(cc1Cl)OC1(CCC1)O2.
What is the InChIKey of 2-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)acetonitrile?
The InChIKey is GKEGNLZXARUATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO2/c13-9-7-11-10(6-8(9)2-5-14)15-12(16-11)3-1-4-12/h6-7H,1-4H2.
What are the key properties of 2-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)acetonitrile?
2-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)acetonitrile has a molecular weight of 235.67 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)acetonitrile is sourced from PubChem (CID 84797793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).