4-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxybenzonitrile

C13H15NO4 — CID 91656529

IUPAC4-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCCC1OCCO1
InChIInChI=1S/C13H15NO4/c1-15-12-8-10(9-14)2-3-11(12)16-5-4-13-17-6-7-18-13/h2-3,8,13H,4-7H2,1H3
InChIKeyIBQKNAWZABNEMM-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.71
Rot. Bonds5

About 4-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxybenzonitrile

4-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxybenzonitrile (PubChem CID 91656529) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxybenzonitrile
PubChem CID91656529
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name4-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCCC1OCCO1
InChIInChI=1S/C13H15NO4/c1-15-12-8-10(9-14)2-3-11(12)16-5-4-13-17-6-7-18-13/h2-3,8,13H,4-7H2,1H3
InChIKeyIBQKNAWZABNEMM-UHFFFAOYSA-N
XLogP1.71
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 4808212
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4-(5-chloropentoxy)-3-methoxybenzonitrile
CID 43348380
4-(9-bromononoxy)-3-methoxybenzonitrile
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4-(3-ethoxypropoxy)-3-methoxybenzonitrile
CID 65175346
4-(2-ethylsulfonylethoxy)-3-methoxybenzonitrile
CID 43807788
3-methoxy-4-(2-thiophen-2-ylethoxy)benzonitrile
CID 55235730
3-methoxy-4-(2-methylprop-2-enoxy)benzonitrile
CID 2972917
4-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile
CID 111448281
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463
4-[2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]ethoxy]-3-methoxybenzonitrile
CID 129480547

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxybenzonitrile?
The IUPAC name of 4-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxybenzonitrile (CID 91656529) is 4-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxybenzonitrile?
The canonical SMILES for 4-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxybenzonitrile is COc1cc(C#N)ccc1OCCC1OCCO1.
What is the InChIKey of 4-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxybenzonitrile?
The InChIKey is IBQKNAWZABNEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-15-12-8-10(9-14)2-3-11(12)16-5-4-13-17-6-7-18-13/h2-3,8,13H,4-7H2,1H3.
What are the key properties of 4-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxybenzonitrile?
4-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxybenzonitrile has a molecular weight of 249.27 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxybenzonitrile is sourced from PubChem (CID 91656529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).