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

C13H13NO4 — CID 88796286

IUPAC(E)-2-formyl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)C=O)c(OC)c1OC
InChIInChI=1S/C13H13NO4/c1-16-11-5-4-10(6-9(7-14)8-15)12(17-2)13(11)18-3/h4-6,8H,1-3H3/b9-6+
InChIKeyHYGQDWGWAZICMW-RMKNXTFCSA-N
MW247.25 g/mol
LogP1.82
Rot. Bonds5

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

(E)-2-formyl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 88796286) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is (E)-2-formyl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-formyl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
PubChem CID88796286
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name(E)-2-formyl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)C=O)c(OC)c1OC
InChIInChI=1S/C13H13NO4/c1-16-11-5-4-10(6-9(7-14)8-15)12(17-2)13(11)18-3/h4-6,8H,1-3H3/b9-6+
InChIKeyHYGQDWGWAZICMW-RMKNXTFCSA-N
XLogP1.82
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2,3-bis(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 59044578
(E)-2-cyano-N,N-dimethyl-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 102471104
3-methyl-4-(2,3,4-trimethoxyphenyl)but-3-en-2-one
CID 73015707
(Z)-2-(4-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 8855410
(E)-2-thiophen-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 70281149
3-(3-bromo-4,5-dimethoxyphenyl)-2-formylprop-2-enenitrile
CID 76556882
3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 67201767
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 8865972
(E)-2-(3-methylbenzoyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 8828201
(Z)-N-(4-bromophenyl)-1-cyano-2-(2,3,4-trimethoxyphenyl)ethenesulfonamide
CID 68942768
2-cyano-N-(4-hydroxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 4288774
methyl 2-methyl-3-(2,3,4-trimethoxyphenyl)prop-2-enoate
CID 73071521

Frequently Asked Questions

What is the IUPAC name of (E)-2-formyl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-formyl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile (CID 88796286) is (E)-2-formyl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-formyl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-formyl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile is COc1ccc(/C=C(\C#N)C=O)c(OC)c1OC.
What is the InChIKey of (E)-2-formyl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is HYGQDWGWAZICMW-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H13NO4/c1-16-11-5-4-10(6-9(7-14)8-15)12(17-2)13(11)18-3/h4-6,8H,1-3H3/b9-6+.
What are the key properties of (E)-2-formyl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile?
(E)-2-formyl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 247.25 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-formyl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 88796286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).