6-pyrrol-1-yl-1,3-benzodioxole-5-carbonitrile

C12H8N2O2 — CID 712991

IUPAC6-pyrrol-1-yl-1,3-benzodioxole-5-carbonitrile
SMILESN#Cc1cc2c(cc1-n1cccc1)OCO2
InChIInChI=1S/C12H8N2O2/c13-7-9-5-11-12(16-8-15-11)6-10(9)14-3-1-2-4-14/h1-6H,8H2
InChIKeyGIOCCYRXWLFQCT-UHFFFAOYSA-N
MW212.21 g/mol
LogP2.08
Rot. Bonds1

About 6-pyrrol-1-yl-1,3-benzodioxole-5-carbonitrile

6-pyrrol-1-yl-1,3-benzodioxole-5-carbonitrile (PubChem CID 712991) has the molecular formula C12H8N2O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 6-pyrrol-1-yl-1,3-benzodioxole-5-carbonitrile.

Molecular Properties

Compound Name6-pyrrol-1-yl-1,3-benzodioxole-5-carbonitrile
PubChem CID712991
Molecular FormulaC12H8N2O2
Molecular Weight212.21 g/mol
Exact Mass212.06
IUPAC Name6-pyrrol-1-yl-1,3-benzodioxole-5-carbonitrile
SMILESN#Cc1cc2c(cc1-n1cccc1)OCO2
InChIInChI=1S/C12H8N2O2/c13-7-9-5-11-12(16-8-15-11)6-10(9)14-3-1-2-4-14/h1-6H,8H2
InChIKeyGIOCCYRXWLFQCT-UHFFFAOYSA-N
XLogP2.08
TPSA47.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-pyrrol-1-yl-1,3-benzodioxole-5-carbonitrile?
The IUPAC name of 6-pyrrol-1-yl-1,3-benzodioxole-5-carbonitrile (CID 712991) is 6-pyrrol-1-yl-1,3-benzodioxole-5-carbonitrile.
What is the SMILES notation for 6-pyrrol-1-yl-1,3-benzodioxole-5-carbonitrile?
The canonical SMILES for 6-pyrrol-1-yl-1,3-benzodioxole-5-carbonitrile is N#Cc1cc2c(cc1-n1cccc1)OCO2.
What is the InChIKey of 6-pyrrol-1-yl-1,3-benzodioxole-5-carbonitrile?
The InChIKey is GIOCCYRXWLFQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2/c13-7-9-5-11-12(16-8-15-11)6-10(9)14-3-1-2-4-14/h1-6H,8H2.
What are the key properties of 6-pyrrol-1-yl-1,3-benzodioxole-5-carbonitrile?
6-pyrrol-1-yl-1,3-benzodioxole-5-carbonitrile has a molecular weight of 212.21 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyrrol-1-yl-1,3-benzodioxole-5-carbonitrile is sourced from PubChem (CID 712991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).