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

C12H10BrNO2 — CID 84811717

IUPAC2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)acetonitrile
SMILESN#CCc1cc2c(cc1Br)OC1(CCC1)O2
InChIInChI=1S/C12H10BrNO2/c13-9-7-11-10(6-8(9)2-5-14)15-12(16-11)3-1-4-12/h6-7H,1-4H2
InChIKeySIGHCTPNHUUHAY-UHFFFAOYSA-N
MW280.12 g/mol
LogP3.17
Rot. Bonds1

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

2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)acetonitrile (PubChem CID 84811717) has the molecular formula C12H10BrNO2 and a molecular weight of 280.12 g/mol. Its IUPAC name is 2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)acetonitrile
PubChem CID84811717
Molecular FormulaC12H10BrNO2
Molecular Weight280.12 g/mol
Exact Mass278.99
IUPAC Name2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)acetonitrile
SMILESN#CCc1cc2c(cc1Br)OC1(CCC1)O2
InChIInChI=1S/C12H10BrNO2/c13-9-7-11-10(6-8(9)2-5-14)15-12(16-11)3-1-4-12/h6-7H,1-4H2
InChIKeySIGHCTPNHUUHAY-UHFFFAOYSA-N
XLogP3.17
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)acetonitrile?
The IUPAC name of 2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)acetonitrile (CID 84811717) is 2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)acetonitrile.
What is the SMILES notation for 2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)acetonitrile?
The canonical SMILES for 2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)acetonitrile is N#CCc1cc2c(cc1Br)OC1(CCC1)O2.
What is the InChIKey of 2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)acetonitrile?
The InChIKey is SIGHCTPNHUUHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO2/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-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)acetonitrile?
2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)acetonitrile has a molecular weight of 280.12 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)acetonitrile is sourced from PubChem (CID 84811717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).