3-(1,3-dioxolan-2-yl)benzonitrile

C10H9NO2 — CID 11159613

IUPAC3-(1,3-dioxolan-2-yl)benzonitrile
SMILESN#Cc1cccc(C2OCCO2)c1
InChIInChI=1S/C10H9NO2/c11-7-8-2-1-3-9(6-8)10-12-4-5-13-10/h1-3,6,10H,4-5H2
InChIKeyBYKDCLKZFBKIBQ-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.60
Rot. Bonds1

About 3-(1,3-dioxolan-2-yl)benzonitrile

3-(1,3-dioxolan-2-yl)benzonitrile (PubChem CID 11159613) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 3-(1,3-dioxolan-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(1,3-dioxolan-2-yl)benzonitrile
PubChem CID11159613
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name3-(1,3-dioxolan-2-yl)benzonitrile
SMILESN#Cc1cccc(C2OCCO2)c1
InChIInChI=1S/C10H9NO2/c11-7-8-2-1-3-9(6-8)10-12-4-5-13-10/h1-3,6,10H,4-5H2
InChIKeyBYKDCLKZFBKIBQ-UHFFFAOYSA-N
XLogP1.60
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxolan-2-yl)benzonitrile?
The IUPAC name of 3-(1,3-dioxolan-2-yl)benzonitrile (CID 11159613) is 3-(1,3-dioxolan-2-yl)benzonitrile.
What is the SMILES notation for 3-(1,3-dioxolan-2-yl)benzonitrile?
The canonical SMILES for 3-(1,3-dioxolan-2-yl)benzonitrile is N#Cc1cccc(C2OCCO2)c1.
What is the InChIKey of 3-(1,3-dioxolan-2-yl)benzonitrile?
The InChIKey is BYKDCLKZFBKIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c11-7-8-2-1-3-9(6-8)10-12-4-5-13-10/h1-3,6,10H,4-5H2.
What are the key properties of 3-(1,3-dioxolan-2-yl)benzonitrile?
3-(1,3-dioxolan-2-yl)benzonitrile has a molecular weight of 175.19 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxolan-2-yl)benzonitrile is sourced from PubChem (CID 11159613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).