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

C12H13NO3 — CID 67201767

IUPAC3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(C=CC#N)c(OC)c1OC
InChIInChI=1S/C12H13NO3/c1-14-10-7-6-9(5-4-8-13)11(15-2)12(10)16-3/h4-7H,1-3H3
InChIKeyKLRZMYDHNVWVMY-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.25
Rot. Bonds4

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

3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 67201767) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
PubChem CID67201767
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(C=CC#N)c(OC)c1OC
InChIInChI=1S/C12H13NO3/c1-14-10-7-6-9(5-4-8-13)11(15-2)12(10)16-3/h4-7H,1-3H3
InChIKeyKLRZMYDHNVWVMY-UHFFFAOYSA-N
XLogP2.25
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-trimethoxy-4-[(Z)-prop-1-enyl]benzene
CID 20839497
3-(4-hydroxy-2-methoxyphenyl)prop-2-enenitrile
CID 169483334
1,2,3-trimethoxy-4-(2-phenylethenyl)benzene
CID 53422272
1,2,3-trimethoxy-4-[(E)-2-phenylethenyl]benzene
CID 15696375
4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]benzonitrile
CID 27112158
(E)-2,3-bis(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 59044578
(E)-2-formyl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 88796286
N-ethyl-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 3905301
2-[4-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine
CID 23815951
1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 54454091
1-(2,3,4-trimethoxyphenyl)-N-[4-[(2,3,4-trimethoxyphenyl)methylideneamino]phenyl]methanimine
CID 71343645
(E)-2-cyano-N,N-dimethyl-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 102471104

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of 3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile (CID 67201767) is 3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile is COc1ccc(C=CC#N)c(OC)c1OC.
What is the InChIKey of 3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is KLRZMYDHNVWVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-14-10-7-6-9(5-4-8-13)11(15-2)12(10)16-3/h4-7H,1-3H3.
What are the key properties of 3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile?
3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 219.24 g/mol, XLogP of 2.25, 4 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-enenitrile is sourced from PubChem (CID 67201767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).