3-(1,4-dioxepan-6-ylamino)-2-methylbutanenitrile

C10H18N2O2 — CID 130619161

IUPAC3-(1,4-dioxepan-6-ylamino)-2-methylbutanenitrile
SMILESCC(C#N)C(C)NC1COCCOC1
InChIInChI=1S/C10H18N2O2/c1-8(5-11)9(2)12-10-6-13-3-4-14-7-10/h8-10,12H,3-4,6-7H2,1-2H3
InChIKeyPNKOYIAJUCEDAR-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.54
Rot. Bonds3

About 3-(1,4-dioxepan-6-ylamino)-2-methylbutanenitrile

3-(1,4-dioxepan-6-ylamino)-2-methylbutanenitrile (PubChem CID 130619161) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 3-(1,4-dioxepan-6-ylamino)-2-methylbutanenitrile.

Molecular Properties

Compound Name3-(1,4-dioxepan-6-ylamino)-2-methylbutanenitrile
PubChem CID130619161
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name3-(1,4-dioxepan-6-ylamino)-2-methylbutanenitrile
SMILESCC(C#N)C(C)NC1COCCOC1
InChIInChI=1S/C10H18N2O2/c1-8(5-11)9(2)12-10-6-13-3-4-14-7-10/h8-10,12H,3-4,6-7H2,1-2H3
InChIKeyPNKOYIAJUCEDAR-UHFFFAOYSA-N
XLogP0.54
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxepan-6-ylamino)-2-methylbutanenitrile?
The IUPAC name of 3-(1,4-dioxepan-6-ylamino)-2-methylbutanenitrile (CID 130619161) is 3-(1,4-dioxepan-6-ylamino)-2-methylbutanenitrile.
What is the SMILES notation for 3-(1,4-dioxepan-6-ylamino)-2-methylbutanenitrile?
The canonical SMILES for 3-(1,4-dioxepan-6-ylamino)-2-methylbutanenitrile is CC(C#N)C(C)NC1COCCOC1.
What is the InChIKey of 3-(1,4-dioxepan-6-ylamino)-2-methylbutanenitrile?
The InChIKey is PNKOYIAJUCEDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-8(5-11)9(2)12-10-6-13-3-4-14-7-10/h8-10,12H,3-4,6-7H2,1-2H3.
What are the key properties of 3-(1,4-dioxepan-6-ylamino)-2-methylbutanenitrile?
3-(1,4-dioxepan-6-ylamino)-2-methylbutanenitrile has a molecular weight of 198.27 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxepan-6-ylamino)-2-methylbutanenitrile is sourced from PubChem (CID 130619161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).