3-(4-methyl-3-oxopiperidin-1-yl)but-3-enenitrile

C10H14N2O — CID 121372330

IUPAC3-(4-methyl-3-oxopiperidin-1-yl)but-3-enenitrile
SMILESC=C(CC#N)N1CCC(C)C(=O)C1
InChIInChI=1S/C10H14N2O/c1-8-4-6-12(7-10(8)13)9(2)3-5-11/h8H,2-4,6-7H2,1H3
InChIKeyRZQQZAAAFNPVER-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.32
Rot. Bonds2

About 3-(4-methyl-3-oxopiperidin-1-yl)but-3-enenitrile

3-(4-methyl-3-oxopiperidin-1-yl)but-3-enenitrile (PubChem CID 121372330) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is 3-(4-methyl-3-oxopiperidin-1-yl)but-3-enenitrile.

Molecular Properties

Compound Name3-(4-methyl-3-oxopiperidin-1-yl)but-3-enenitrile
PubChem CID121372330
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name3-(4-methyl-3-oxopiperidin-1-yl)but-3-enenitrile
SMILESC=C(CC#N)N1CCC(C)C(=O)C1
InChIInChI=1S/C10H14N2O/c1-8-4-6-12(7-10(8)13)9(2)3-5-11/h8H,2-4,6-7H2,1H3
InChIKeyRZQQZAAAFNPVER-UHFFFAOYSA-N
XLogP1.32
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-3-oxopiperidin-1-yl)but-3-enenitrile?
The IUPAC name of 3-(4-methyl-3-oxopiperidin-1-yl)but-3-enenitrile (CID 121372330) is 3-(4-methyl-3-oxopiperidin-1-yl)but-3-enenitrile.
What is the SMILES notation for 3-(4-methyl-3-oxopiperidin-1-yl)but-3-enenitrile?
The canonical SMILES for 3-(4-methyl-3-oxopiperidin-1-yl)but-3-enenitrile is C=C(CC#N)N1CCC(C)C(=O)C1.
What is the InChIKey of 3-(4-methyl-3-oxopiperidin-1-yl)but-3-enenitrile?
The InChIKey is RZQQZAAAFNPVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-8-4-6-12(7-10(8)13)9(2)3-5-11/h8H,2-4,6-7H2,1H3.
What are the key properties of 3-(4-methyl-3-oxopiperidin-1-yl)but-3-enenitrile?
3-(4-methyl-3-oxopiperidin-1-yl)but-3-enenitrile has a molecular weight of 178.23 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-3-oxopiperidin-1-yl)but-3-enenitrile is sourced from PubChem (CID 121372330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).