3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile

C8H12N2O2 — CID 61409516

IUPAC3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCCC1CO
InChIInChI=1S/C8H12N2O2/c9-4-3-8(12)10-5-1-2-7(10)6-11/h7,11H,1-3,5-6H2
InChIKeyTWXHYXTVIMERFN-UHFFFAOYSA-N
MW168.20 g/mol
LogP-0.12
Rot. Bonds2

About 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile

3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile (PubChem CID 61409516) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile
PubChem CID61409516
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCCC1CO
InChIInChI=1S/C8H12N2O2/c9-4-3-8(12)10-5-1-2-7(10)6-11/h7,11H,1-3,5-6H2
InChIKeyTWXHYXTVIMERFN-UHFFFAOYSA-N
XLogP-0.12
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 63680489
4-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 79191916
3-chloro-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 61409554
3,3,3-trifluoro-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 79029042
4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile
CID 98517425
4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile
CID 55214873
(2R)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 45084222
3-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile
CID 130943841
3-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile
CID 130685305
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-sulfanylbutan-1-one
CID 146330782
4-chloro-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 107216553
4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 79028617

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile (CID 61409516) is 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCCC1CO.
What is the InChIKey of 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile?
The InChIKey is TWXHYXTVIMERFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c9-4-3-8(12)10-5-1-2-7(10)6-11/h7,11H,1-3,5-6H2.
What are the key properties of 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile?
3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile has a molecular weight of 168.20 g/mol, XLogP of -0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 61409516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).