4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynenitrile

C13H11NO3 — CID 170475673

IUPAC4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynenitrile
SMILESCOc1cc(C=O)c(OC)cc1C#CCC#N
InChIInChI=1S/C13H11NO3/c1-16-12-8-11(9-15)13(17-2)7-10(12)5-3-4-6-14/h7-9H,4H2,1-2H3
InChIKeyGVSNUMRCSCWPPT-UHFFFAOYSA-N
MW229.23 g/mol
LogP1.78
Rot. Bonds3

About 4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynenitrile

4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynenitrile (PubChem CID 170475673) has the molecular formula C13H11NO3 and a molecular weight of 229.23 g/mol. Its IUPAC name is 4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynenitrile.

Molecular Properties

Compound Name4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynenitrile
PubChem CID170475673
Molecular FormulaC13H11NO3
Molecular Weight229.23 g/mol
Exact Mass229.07
IUPAC Name4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynenitrile
SMILESCOc1cc(C=O)c(OC)cc1C#CCC#N
InChIInChI=1S/C13H11NO3/c1-16-12-8-11(9-15)13(17-2)7-10(12)5-3-4-6-14/h7-9H,4H2,1-2H3
InChIKeyGVSNUMRCSCWPPT-UHFFFAOYSA-N
XLogP1.78
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethoxy-4-[4-(methylamino)but-1-ynyl]benzaldehyde
CID 170465172
4-(2-methoxy-5-nitrophenyl)but-3-ynenitrile
CID 170475501
2-(4-chlorobut-1-ynyl)-4,5-dimethoxybenzaldehyde
CID 170468560
ethane;2,4,5-trimethoxybenzaldehyde
CID 144606441
methyl 4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynoate
CID 170470334
4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynamide
CID 170473909
5-ethynyl-2,4-dimethoxybenzaldehyde
CID 102448041
benzyl N-[4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynyl]carbamate
CID 170463408
2-cyano-5-formyl-4-methoxybenzamide
CID 171012907
2-(4-formyl-3-methoxyphenyl)acetonitrile
CID 21348723
2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
CID 171024772
4-(hydroxymethyl)-2,5-dimethoxybenzaldehyde
CID 14545007

Frequently Asked Questions

What is the IUPAC name of 4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynenitrile?
The IUPAC name of 4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynenitrile (CID 170475673) is 4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynenitrile.
What is the SMILES notation for 4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynenitrile?
The canonical SMILES for 4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynenitrile is COc1cc(C=O)c(OC)cc1C#CCC#N.
What is the InChIKey of 4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynenitrile?
The InChIKey is GVSNUMRCSCWPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c1-16-12-8-11(9-15)13(17-2)7-10(12)5-3-4-6-14/h7-9H,4H2,1-2H3.
What are the key properties of 4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynenitrile?
4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynenitrile has a molecular weight of 229.23 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynenitrile is sourced from PubChem (CID 170475673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).