2,5-dimethoxy-3,4-dimethylbenzonitrile

C11H13NO2 — CID 117282326

IUPAC2,5-dimethoxy-3,4-dimethylbenzonitrile
SMILESCOc1cc(C#N)c(OC)c(C)c1C
InChIInChI=1S/C11H13NO2/c1-7-8(2)11(14-4)9(6-12)5-10(7)13-3/h5H,1-4H3
InChIKeySZDNRCQIJXLLCZ-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.19
Rot. Bonds2

About 2,5-dimethoxy-3,4-dimethylbenzonitrile

2,5-dimethoxy-3,4-dimethylbenzonitrile (PubChem CID 117282326) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 2,5-dimethoxy-3,4-dimethylbenzonitrile.

Molecular Properties

Compound Name2,5-dimethoxy-3,4-dimethylbenzonitrile
PubChem CID117282326
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name2,5-dimethoxy-3,4-dimethylbenzonitrile
SMILESCOc1cc(C#N)c(OC)c(C)c1C
InChIInChI=1S/C11H13NO2/c1-7-8(2)11(14-4)9(6-12)5-10(7)13-3/h5H,1-4H3
InChIKeySZDNRCQIJXLLCZ-UHFFFAOYSA-N
XLogP2.19
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-2,5-dimethoxy-4-methylbenzonitrile
CID 117302242
2,3,4,5-tetramethoxybenzonitrile
CID 71368082
3,4,5-trimethoxybenzene-1,2-dicarbonitrile
CID 162965127
5-chloro-2,3-dimethoxy-4-methylbenzonitrile
CID 117302233
5,8-dimethoxynaphthalene-2,3-dicarbonitrile
CID 15323116
1,2,3,6,7-pentamethoxyphenanthrene-9-carbonitrile
CID 11100286
5-(cyanomethyl)-2,3-dimethoxybenzonitrile
CID 117290768
2-methoxynaphthalene-1,4-dicarbonitrile
CID 169050362
3-bromo-2-hydroxy-4,5-dimethoxybenzonitrile
CID 117398262
5-(aminomethyl)-2,3-dimethoxybenzonitrile
CID 117282956
2-bromo-5-methoxy-4-methylbenzonitrile
CID 117324664
4-methoxy-5,6-dimethylpyridine-3-carbonitrile
CID 163496494

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxy-3,4-dimethylbenzonitrile?
The IUPAC name of 2,5-dimethoxy-3,4-dimethylbenzonitrile (CID 117282326) is 2,5-dimethoxy-3,4-dimethylbenzonitrile.
What is the SMILES notation for 2,5-dimethoxy-3,4-dimethylbenzonitrile?
The canonical SMILES for 2,5-dimethoxy-3,4-dimethylbenzonitrile is COc1cc(C#N)c(OC)c(C)c1C.
What is the InChIKey of 2,5-dimethoxy-3,4-dimethylbenzonitrile?
The InChIKey is SZDNRCQIJXLLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-7-8(2)11(14-4)9(6-12)5-10(7)13-3/h5H,1-4H3.
What are the key properties of 2,5-dimethoxy-3,4-dimethylbenzonitrile?
2,5-dimethoxy-3,4-dimethylbenzonitrile has a molecular weight of 191.23 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-3,4-dimethylbenzonitrile is sourced from PubChem (CID 117282326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).