4-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile

C13H9FN2O2 — CID 59428318

IUPAC4-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile
SMILESCC1(F)Oc2cccc(-c3c[nH]cc3C#N)c2O1
InChIInChI=1S/C13H9FN2O2/c1-13(14)17-11-4-2-3-9(12(11)18-13)10-7-16-6-8(10)5-15/h2-4,6-7,16H,1H3
InChIKeyMJHIZLVSZXSDTP-UHFFFAOYSA-N
MW244.22 g/mol
LogP2.97
Rot. Bonds1

About 4-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile

4-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile (PubChem CID 59428318) has the molecular formula C13H9FN2O2 and a molecular weight of 244.22 g/mol. Its IUPAC name is 4-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile
PubChem CID59428318
Molecular FormulaC13H9FN2O2
Molecular Weight244.22 g/mol
Exact Mass244.06
IUPAC Name4-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile
SMILESCC1(F)Oc2cccc(-c3c[nH]cc3C#N)c2O1
InChIInChI=1S/C13H9FN2O2/c1-13(14)17-11-4-2-3-9(12(11)18-13)10-7-16-6-8(10)5-15/h2-4,6-7,16H,1H3
InChIKeyMJHIZLVSZXSDTP-UHFFFAOYSA-N
XLogP2.97
TPSA58.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile?
The IUPAC name of 4-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile (CID 59428318) is 4-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 4-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 4-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile is CC1(F)Oc2cccc(-c3c[nH]cc3C#N)c2O1.
What is the InChIKey of 4-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile?
The InChIKey is MJHIZLVSZXSDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O2/c1-13(14)17-11-4-2-3-9(12(11)18-13)10-7-16-6-8(10)5-15/h2-4,6-7,16H,1H3.
What are the key properties of 4-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile?
4-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile has a molecular weight of 244.22 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 59428318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).