5-(1,3-dioxolan-2-yl)-3-(hydroxymethyl)pentanenitrile

C9H15NO3 — CID 11367425

IUPAC5-(1,3-dioxolan-2-yl)-3-(hydroxymethyl)pentanenitrile
SMILESN#CCC(CO)CCC1OCCO1
InChIInChI=1S/C9H15NO3/c10-4-3-8(7-11)1-2-9-12-5-6-13-9/h8-9,11H,1-3,5-7H2
InChIKeyJBOIFUBNKAMMCW-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.66
Rot. Bonds5

About 5-(1,3-dioxolan-2-yl)-3-(hydroxymethyl)pentanenitrile

5-(1,3-dioxolan-2-yl)-3-(hydroxymethyl)pentanenitrile (PubChem CID 11367425) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 5-(1,3-dioxolan-2-yl)-3-(hydroxymethyl)pentanenitrile.

Molecular Properties

Compound Name5-(1,3-dioxolan-2-yl)-3-(hydroxymethyl)pentanenitrile
PubChem CID11367425
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name5-(1,3-dioxolan-2-yl)-3-(hydroxymethyl)pentanenitrile
SMILESN#CCC(CO)CCC1OCCO1
InChIInChI=1S/C9H15NO3/c10-4-3-8(7-11)1-2-9-12-5-6-13-9/h8-9,11H,1-3,5-7H2
InChIKeyJBOIFUBNKAMMCW-UHFFFAOYSA-N
XLogP0.66
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxolan-2-yl)-3-(hydroxymethyl)pentanenitrile?
The IUPAC name of 5-(1,3-dioxolan-2-yl)-3-(hydroxymethyl)pentanenitrile (CID 11367425) is 5-(1,3-dioxolan-2-yl)-3-(hydroxymethyl)pentanenitrile.
What is the SMILES notation for 5-(1,3-dioxolan-2-yl)-3-(hydroxymethyl)pentanenitrile?
The canonical SMILES for 5-(1,3-dioxolan-2-yl)-3-(hydroxymethyl)pentanenitrile is N#CCC(CO)CCC1OCCO1.
What is the InChIKey of 5-(1,3-dioxolan-2-yl)-3-(hydroxymethyl)pentanenitrile?
The InChIKey is JBOIFUBNKAMMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c10-4-3-8(7-11)1-2-9-12-5-6-13-9/h8-9,11H,1-3,5-7H2.
What are the key properties of 5-(1,3-dioxolan-2-yl)-3-(hydroxymethyl)pentanenitrile?
5-(1,3-dioxolan-2-yl)-3-(hydroxymethyl)pentanenitrile has a molecular weight of 185.22 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxolan-2-yl)-3-(hydroxymethyl)pentanenitrile is sourced from PubChem (CID 11367425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).