3,4,5-trimethoxybenzene-1,2-dicarbonitrile

C11H10N2O3 — CID 162965127

IUPAC3,4,5-trimethoxybenzene-1,2-dicarbonitrile
SMILESCOc1cc(C#N)c(C#N)c(OC)c1OC
InChIInChI=1S/C11H10N2O3/c1-14-9-4-7(5-12)8(6-13)10(15-2)11(9)16-3/h4H,1-3H3
InChIKeyYYIZWDZKXWVGDU-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.46
Rot. Bonds3

About 3,4,5-trimethoxybenzene-1,2-dicarbonitrile

3,4,5-trimethoxybenzene-1,2-dicarbonitrile (PubChem CID 162965127) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 3,4,5-trimethoxybenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,4,5-trimethoxybenzene-1,2-dicarbonitrile
PubChem CID162965127
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name3,4,5-trimethoxybenzene-1,2-dicarbonitrile
SMILESCOc1cc(C#N)c(C#N)c(OC)c1OC
InChIInChI=1S/C11H10N2O3/c1-14-9-4-7(5-12)8(6-13)10(15-2)11(9)16-3/h4H,1-3H3
InChIKeyYYIZWDZKXWVGDU-UHFFFAOYSA-N
XLogP1.46
TPSA75.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,3,4,5-tetramethoxybenzonitrile
CID 71368082
2,5-dimethoxy-3,4-dimethylbenzonitrile
CID 117282326
1,2,3,6,7-pentamethoxyphenanthrene-9-carbonitrile
CID 11100286
2-methoxynaphthalene-1,4-dicarbonitrile
CID 169050362
3-bromo-2-hydroxy-4,5-dimethoxybenzonitrile
CID 117398262
2,3-dimethoxynaphthalene-1-carbonitrile
CID 177120866
5,8-dimethoxynaphthalene-2,3-dicarbonitrile
CID 15323116
5-(cyanomethyl)-2,3-dimethoxybenzonitrile
CID 117290768
3-chloro-2,5-dimethoxy-4-methylbenzonitrile
CID 117302242
5-bromo-2,3-dimethoxy-6-methylbenzonitrile
CID 117393170
5-(aminomethyl)-2,3-dimethoxybenzonitrile
CID 117282956
3-fluoro-2-hydroxy-5,6-dimethoxybenzonitrile
CID 117286568

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxybenzene-1,2-dicarbonitrile?
The IUPAC name of 3,4,5-trimethoxybenzene-1,2-dicarbonitrile (CID 162965127) is 3,4,5-trimethoxybenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,4,5-trimethoxybenzene-1,2-dicarbonitrile?
The canonical SMILES for 3,4,5-trimethoxybenzene-1,2-dicarbonitrile is COc1cc(C#N)c(C#N)c(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxybenzene-1,2-dicarbonitrile?
The InChIKey is YYIZWDZKXWVGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-14-9-4-7(5-12)8(6-13)10(15-2)11(9)16-3/h4H,1-3H3.
What are the key properties of 3,4,5-trimethoxybenzene-1,2-dicarbonitrile?
3,4,5-trimethoxybenzene-1,2-dicarbonitrile has a molecular weight of 218.21 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxybenzene-1,2-dicarbonitrile is sourced from PubChem (CID 162965127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).