3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile

C9H14N2O2 — CID 43133331

IUPAC3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCC(CO)CC1
InChIInChI=1S/C9H14N2O2/c10-4-1-9(13)11-5-2-8(7-12)3-6-11/h8,12H,1-3,5-7H2
InChIKeyQNPKFKFSTOROAY-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.13
Rot. Bonds2

About 3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile

3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 43133331) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile
PubChem CID43133331
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCC(CO)CC1
InChIInChI=1S/C9H14N2O2/c10-4-1-9(13)11-5-2-8(7-12)3-6-11/h8,12H,1-3,5-7H2
InChIKeyQNPKFKFSTOROAY-UHFFFAOYSA-N
XLogP0.13
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-oxo-3-(4-propylpiperidin-1-yl)propanenitrile
CID 62205964
3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile
CID 58641605
3-(4-acetylpiperidin-1-yl)-3-oxopropanenitrile;ethane
CID 144882446
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]propanamide
CID 108922132
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-methylprop-2-enamide
CID 108922290
3-(4-acetylpiperazin-1-yl)-3-oxopropanenitrile
CID 24696391
3-(7-methyl-1,4-thiazepan-4-yl)-3-oxopropanenitrile
CID 130645008
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methoxypropanamide
CID 108922134
1-(2-cyanoacetyl)-N-methylpyrrolidine-3-carboxamide
CID 130957847
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile
CID 43620418
1-(2-cyanoacetyl)pyrrolidine-3-carboxamide
CID 104919327
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]oxolane-2-carboxamide
CID 108922104

Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile (CID 43133331) is 3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCC(CO)CC1.
What is the InChIKey of 3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is QNPKFKFSTOROAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c10-4-1-9(13)11-5-2-8(7-12)3-6-11/h8,12H,1-3,5-7H2.
What are the key properties of 3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile?
3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 182.22 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 43133331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).