3-(2,3,4-trimethoxyphenyl)prop-2-ynenitrile

C12H11NO3 — CID 116791053

IUPAC3-(2,3,4-trimethoxyphenyl)prop-2-ynenitrile
SMILESCOc1ccc(C#CC#N)c(OC)c1OC
InChIInChI=1S/C12H11NO3/c1-14-10-7-6-9(5-4-8-13)11(15-2)12(10)16-3/h6-7H,1-3H3
InChIKeyNDYZGTXJCKZXQO-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.59
Rot. Bonds3

About 3-(2,3,4-trimethoxyphenyl)prop-2-ynenitrile

3-(2,3,4-trimethoxyphenyl)prop-2-ynenitrile (PubChem CID 116791053) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 3-(2,3,4-trimethoxyphenyl)prop-2-ynenitrile.

Molecular Properties

Compound Name3-(2,3,4-trimethoxyphenyl)prop-2-ynenitrile
PubChem CID116791053
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name3-(2,3,4-trimethoxyphenyl)prop-2-ynenitrile
SMILESCOc1ccc(C#CC#N)c(OC)c1OC
InChIInChI=1S/C12H11NO3/c1-14-10-7-6-9(5-4-8-13)11(15-2)12(10)16-3/h6-7H,1-3H3
InChIKeyNDYZGTXJCKZXQO-UHFFFAOYSA-N
XLogP1.59
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4-trimethoxyphenyl)prop-2-ynenitrile?
The IUPAC name of 3-(2,3,4-trimethoxyphenyl)prop-2-ynenitrile (CID 116791053) is 3-(2,3,4-trimethoxyphenyl)prop-2-ynenitrile.
What is the SMILES notation for 3-(2,3,4-trimethoxyphenyl)prop-2-ynenitrile?
The canonical SMILES for 3-(2,3,4-trimethoxyphenyl)prop-2-ynenitrile is COc1ccc(C#CC#N)c(OC)c1OC.
What is the InChIKey of 3-(2,3,4-trimethoxyphenyl)prop-2-ynenitrile?
The InChIKey is NDYZGTXJCKZXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-14-10-7-6-9(5-4-8-13)11(15-2)12(10)16-3/h6-7H,1-3H3.
What are the key properties of 3-(2,3,4-trimethoxyphenyl)prop-2-ynenitrile?
3-(2,3,4-trimethoxyphenyl)prop-2-ynenitrile has a molecular weight of 217.22 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4-trimethoxyphenyl)prop-2-ynenitrile is sourced from PubChem (CID 116791053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).