2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile

C12H15N3O2 — CID 168662736

IUPAC2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile
SMILESCc1[nH]c(N2CC(CO)CC2=O)c(C#N)c1C
InChIInChI=1S/C12H15N3O2/c1-7-8(2)14-12(10(7)4-13)15-5-9(6-16)3-11(15)17/h9,14,16H,3,5-6H2,1-2H3
InChIKeyRPFRWQALVGLYAL-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.85
Rot. Bonds2

About 2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile

2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile (PubChem CID 168662736) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile
PubChem CID168662736
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile
SMILESCc1[nH]c(N2CC(CO)CC2=O)c(C#N)c1C
InChIInChI=1S/C12H15N3O2/c1-7-8(2)14-12(10(7)4-13)15-5-9(6-16)3-11(15)17/h9,14,16H,3,5-6H2,1-2H3
InChIKeyRPFRWQALVGLYAL-UHFFFAOYSA-N
XLogP0.85
TPSA80.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile?
The IUPAC name of 2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile (CID 168662736) is 2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile is Cc1[nH]c(N2CC(CO)CC2=O)c(C#N)c1C.
What is the InChIKey of 2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile?
The InChIKey is RPFRWQALVGLYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-7-8(2)14-12(10(7)4-13)15-5-9(6-16)3-11(15)17/h9,14,16H,3,5-6H2,1-2H3.
What are the key properties of 2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile?
2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile has a molecular weight of 233.27 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 168662736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).