4-(1,3-dioxolan-2-yl)-2-methylbenzonitrile

C11H11NO2 — CID 90356175

IUPAC4-(1,3-dioxolan-2-yl)-2-methylbenzonitrile
SMILESCc1cc(C2OCCO2)ccc1C#N
InChIInChI=1S/C11H11NO2/c1-8-6-9(2-3-10(8)7-12)11-13-4-5-14-11/h2-3,6,11H,4-5H2,1H3
InChIKeyLXUZRBYYYCJTQK-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.91
Rot. Bonds1

About 4-(1,3-dioxolan-2-yl)-2-methylbenzonitrile

4-(1,3-dioxolan-2-yl)-2-methylbenzonitrile (PubChem CID 90356175) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 4-(1,3-dioxolan-2-yl)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(1,3-dioxolan-2-yl)-2-methylbenzonitrile
PubChem CID90356175
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name4-(1,3-dioxolan-2-yl)-2-methylbenzonitrile
SMILESCc1cc(C2OCCO2)ccc1C#N
InChIInChI=1S/C11H11NO2/c1-8-6-9(2-3-10(8)7-12)11-13-4-5-14-11/h2-3,6,11H,4-5H2,1H3
InChIKeyLXUZRBYYYCJTQK-UHFFFAOYSA-N
XLogP1.91
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-Propyl-1,3-dioxan-2-yl)benzonitrile
CID 173265
4-(5-Pentyl-1,3-dioxan-2-yl)benzonitrile
CID 543324
4-(5-Butyl-1,3-dioxan-2-yl)benzonitrile
CID 543680
4-(1,3-Dioxolan-2-yl)benzonitrile
CID 2778428
4-(Dimethoxymethyl)benzonitrile
CID 13594521
2-(4-Hexylphenyl)-1,3-dioxolane
CID 137634724
4-(5-Heptyl-1,3-dioxan-2-yl)benzonitrile
CID 11970632
2-[[4-(Diethoxymethyl)phenyl]methylidene]propanedinitrile
CID 2819441
4-(2-Methyl-1,3-dioxolan-2-yl)benzonitrile
CID 599929
Benzonitrile, 4-[bis(acetyloxy)methyl]-
CID 10955454
2-(4-Methylphenyl)-1,3-dioxolane
CID 12363679
2-(4-Butylphenyl)-1,3-dioxolane
CID 71446583

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxolan-2-yl)-2-methylbenzonitrile?
The IUPAC name of 4-(1,3-dioxolan-2-yl)-2-methylbenzonitrile (CID 90356175) is 4-(1,3-dioxolan-2-yl)-2-methylbenzonitrile.
What is the SMILES notation for 4-(1,3-dioxolan-2-yl)-2-methylbenzonitrile?
The canonical SMILES for 4-(1,3-dioxolan-2-yl)-2-methylbenzonitrile is Cc1cc(C2OCCO2)ccc1C#N.
What is the InChIKey of 4-(1,3-dioxolan-2-yl)-2-methylbenzonitrile?
The InChIKey is LXUZRBYYYCJTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-8-6-9(2-3-10(8)7-12)11-13-4-5-14-11/h2-3,6,11H,4-5H2,1H3.
What are the key properties of 4-(1,3-dioxolan-2-yl)-2-methylbenzonitrile?
4-(1,3-dioxolan-2-yl)-2-methylbenzonitrile has a molecular weight of 189.21 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxolan-2-yl)-2-methylbenzonitrile is sourced from PubChem (CID 90356175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).