2-(1,4-dioxane-2-carbonyl)-4-methylpentanenitrile

C11H17NO3 — CID 62805083

IUPAC2-(1,4-dioxane-2-carbonyl)-4-methylpentanenitrile
SMILESCC(C)CC(C#N)C(=O)C1COCCO1
InChIInChI=1S/C11H17NO3/c1-8(2)5-9(6-12)11(13)10-7-14-3-4-15-10/h8-10H,3-5,7H2,1-2H3
InChIKeyXDECZBBJDPNGTO-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.16
Rot. Bonds4

About 2-(1,4-dioxane-2-carbonyl)-4-methylpentanenitrile

2-(1,4-dioxane-2-carbonyl)-4-methylpentanenitrile (PubChem CID 62805083) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-(1,4-dioxane-2-carbonyl)-4-methylpentanenitrile.

Molecular Properties

Compound Name2-(1,4-dioxane-2-carbonyl)-4-methylpentanenitrile
PubChem CID62805083
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name2-(1,4-dioxane-2-carbonyl)-4-methylpentanenitrile
SMILESCC(C)CC(C#N)C(=O)C1COCCO1
InChIInChI=1S/C11H17NO3/c1-8(2)5-9(6-12)11(13)10-7-14-3-4-15-10/h8-10H,3-5,7H2,1-2H3
InChIKeyXDECZBBJDPNGTO-UHFFFAOYSA-N
XLogP1.16
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxane-2-carbonyl)-4-methylpentanenitrile?
The IUPAC name of 2-(1,4-dioxane-2-carbonyl)-4-methylpentanenitrile (CID 62805083) is 2-(1,4-dioxane-2-carbonyl)-4-methylpentanenitrile.
What is the SMILES notation for 2-(1,4-dioxane-2-carbonyl)-4-methylpentanenitrile?
The canonical SMILES for 2-(1,4-dioxane-2-carbonyl)-4-methylpentanenitrile is CC(C)CC(C#N)C(=O)C1COCCO1.
What is the InChIKey of 2-(1,4-dioxane-2-carbonyl)-4-methylpentanenitrile?
The InChIKey is XDECZBBJDPNGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-8(2)5-9(6-12)11(13)10-7-14-3-4-15-10/h8-10H,3-5,7H2,1-2H3.
What are the key properties of 2-(1,4-dioxane-2-carbonyl)-4-methylpentanenitrile?
2-(1,4-dioxane-2-carbonyl)-4-methylpentanenitrile has a molecular weight of 211.26 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxane-2-carbonyl)-4-methylpentanenitrile is sourced from PubChem (CID 62805083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).