2-(1-prop-2-enoylpiperidin-3-yl)acetonitrile

C10H14N2O — CID 136572472

IUPAC2-(1-prop-2-enoylpiperidin-3-yl)acetonitrile
SMILESC=CC(=O)N1CCCC(CC#N)C1
InChIInChI=1S/C10H14N2O/c1-2-10(13)12-7-3-4-9(8-12)5-6-11/h2,9H,1,3-5,7-8H2
InChIKeyUBHVPEZLHVTJSN-UHFFFAOYSA-N
MW178.24 g/mol
LogP1.32
Rot. Bonds2

About 2-(1-prop-2-enoylpiperidin-3-yl)acetonitrile

2-(1-prop-2-enoylpiperidin-3-yl)acetonitrile (PubChem CID 136572472) has the molecular formula C10H14N2O and a molecular weight of 178.24 g/mol. Its IUPAC name is 2-(1-prop-2-enoylpiperidin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(1-prop-2-enoylpiperidin-3-yl)acetonitrile
PubChem CID136572472
Molecular FormulaC10H14N2O
Molecular Weight178.24 g/mol
Exact Mass178.11
IUPAC Name2-(1-prop-2-enoylpiperidin-3-yl)acetonitrile
SMILESC=CC(=O)N1CCCC(CC#N)C1
InChIInChI=1S/C10H14N2O/c1-2-10(13)12-7-3-4-9(8-12)5-6-11/h2,9H,1,3-5,7-8H2
InChIKeyUBHVPEZLHVTJSN-UHFFFAOYSA-N
XLogP1.32
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-3-(cyanomethyl)piperidine-1-carboxylate
CID 135397207
1-(3-ethylazepan-1-yl)prop-2-en-1-one
CID 130328432
1-(3-aminopiperidin-1-yl)prop-2-en-1-one;fluoromethane
CID 172623481
1-(3-aminoazepan-1-yl)prop-2-en-1-one
CID 155149074
4-(cyanomethyl)azepane-1-carboxylic acid
CID 67156015
methane;1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 145271377
benzyl (3R)-3-(cyanomethyl)piperidine-1-carboxylate
CID 177327268
1-[3-[ethyl(methyl)amino]piperidin-1-yl]prop-2-en-1-one
CID 155030706
1-(azetidin-1-yl)prop-2-en-1-one
CID 25230596
1-(3-butylpyrrolidin-1-yl)prop-2-en-1-one
CID 177023076
N-(1-prop-2-enoylpiperidin-3-yl)acetamide
CID 60949044
(1-prop-2-enoylpiperidin-3-yl) ethanesulfonate
CID 175033665

Frequently Asked Questions

What is the IUPAC name of 2-(1-prop-2-enoylpiperidin-3-yl)acetonitrile?
The IUPAC name of 2-(1-prop-2-enoylpiperidin-3-yl)acetonitrile (CID 136572472) is 2-(1-prop-2-enoylpiperidin-3-yl)acetonitrile.
What is the SMILES notation for 2-(1-prop-2-enoylpiperidin-3-yl)acetonitrile?
The canonical SMILES for 2-(1-prop-2-enoylpiperidin-3-yl)acetonitrile is C=CC(=O)N1CCCC(CC#N)C1.
What is the InChIKey of 2-(1-prop-2-enoylpiperidin-3-yl)acetonitrile?
The InChIKey is UBHVPEZLHVTJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-2-10(13)12-7-3-4-9(8-12)5-6-11/h2,9H,1,3-5,7-8H2.
What are the key properties of 2-(1-prop-2-enoylpiperidin-3-yl)acetonitrile?
2-(1-prop-2-enoylpiperidin-3-yl)acetonitrile has a molecular weight of 178.24 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-prop-2-enoylpiperidin-3-yl)acetonitrile is sourced from PubChem (CID 136572472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).