1-(3-fluoro-2-hydroxypropyl)pyrrole-2-carbonitrile

C8H9FN2O — CID 130844805

IUPAC1-(3-fluoro-2-hydroxypropyl)pyrrole-2-carbonitrile
SMILESN#Cc1cccn1CC(O)CF
InChIInChI=1S/C8H9FN2O/c9-4-8(12)6-11-3-1-2-7(11)5-10/h1-3,8,12H,4,6H2
InChIKeyDIWLGZCSARCTLO-UHFFFAOYSA-N
MW168.17 g/mol
LogP0.69
Rot. Bonds3

About 1-(3-fluoro-2-hydroxypropyl)pyrrole-2-carbonitrile

1-(3-fluoro-2-hydroxypropyl)pyrrole-2-carbonitrile (PubChem CID 130844805) has the molecular formula C8H9FN2O and a molecular weight of 168.17 g/mol. Its IUPAC name is 1-(3-fluoro-2-hydroxypropyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-(3-fluoro-2-hydroxypropyl)pyrrole-2-carbonitrile
PubChem CID130844805
Molecular FormulaC8H9FN2O
Molecular Weight168.17 g/mol
Exact Mass168.07
IUPAC Name1-(3-fluoro-2-hydroxypropyl)pyrrole-2-carbonitrile
SMILESN#Cc1cccn1CC(O)CF
InChIInChI=1S/C8H9FN2O/c9-4-8(12)6-11-3-1-2-7(11)5-10/h1-3,8,12H,4,6H2
InChIKeyDIWLGZCSARCTLO-UHFFFAOYSA-N
XLogP0.69
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.17
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-2-hydroxypropyl)pyrrole-2-carbonitrile?
The IUPAC name of 1-(3-fluoro-2-hydroxypropyl)pyrrole-2-carbonitrile (CID 130844805) is 1-(3-fluoro-2-hydroxypropyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-(3-fluoro-2-hydroxypropyl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-(3-fluoro-2-hydroxypropyl)pyrrole-2-carbonitrile is N#Cc1cccn1CC(O)CF.
What is the InChIKey of 1-(3-fluoro-2-hydroxypropyl)pyrrole-2-carbonitrile?
The InChIKey is DIWLGZCSARCTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN2O/c9-4-8(12)6-11-3-1-2-7(11)5-10/h1-3,8,12H,4,6H2.
What are the key properties of 1-(3-fluoro-2-hydroxypropyl)pyrrole-2-carbonitrile?
1-(3-fluoro-2-hydroxypropyl)pyrrole-2-carbonitrile has a molecular weight of 168.17 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-2-hydroxypropyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 130844805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).