4-(3-formyl-4-oxochromen-6-yl)but-3-ynenitrile

C14H7NO3 — CID 170475755

IUPAC4-(3-formyl-4-oxochromen-6-yl)but-3-ynenitrile
SMILESN#CCC#Cc1ccc2occ(C=O)c(=O)c2c1
InChIInChI=1S/C14H7NO3/c15-6-2-1-3-10-4-5-13-12(7-10)14(17)11(8-16)9-18-13/h4-5,7-9H,2H2
InChIKeyJUKOLHDFYXKXED-UHFFFAOYSA-N
MW237.21 g/mol
LogP1.87
Rot. Bonds1

About 4-(3-formyl-4-oxochromen-6-yl)but-3-ynenitrile

4-(3-formyl-4-oxochromen-6-yl)but-3-ynenitrile (PubChem CID 170475755) has the molecular formula C14H7NO3 and a molecular weight of 237.21 g/mol. Its IUPAC name is 4-(3-formyl-4-oxochromen-6-yl)but-3-ynenitrile.

Molecular Properties

Compound Name4-(3-formyl-4-oxochromen-6-yl)but-3-ynenitrile
PubChem CID170475755
Molecular FormulaC14H7NO3
Molecular Weight237.21 g/mol
Exact Mass237.04
IUPAC Name4-(3-formyl-4-oxochromen-6-yl)but-3-ynenitrile
SMILESN#CCC#Cc1ccc2occ(C=O)c(=O)c2c1
InChIInChI=1S/C14H7NO3/c15-6-2-1-3-10-4-5-13-12(7-10)14(17)11(8-16)9-18-13/h4-5,7-9H,2H2
InChIKeyJUKOLHDFYXKXED-UHFFFAOYSA-N
XLogP1.87
TPSA71.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 51.87
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-formyl-4-oxochromen-6-yl)but-3-ynenitrile?
The IUPAC name of 4-(3-formyl-4-oxochromen-6-yl)but-3-ynenitrile (CID 170475755) is 4-(3-formyl-4-oxochromen-6-yl)but-3-ynenitrile.
What is the SMILES notation for 4-(3-formyl-4-oxochromen-6-yl)but-3-ynenitrile?
The canonical SMILES for 4-(3-formyl-4-oxochromen-6-yl)but-3-ynenitrile is N#CCC#Cc1ccc2occ(C=O)c(=O)c2c1.
What is the InChIKey of 4-(3-formyl-4-oxochromen-6-yl)but-3-ynenitrile?
The InChIKey is JUKOLHDFYXKXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7NO3/c15-6-2-1-3-10-4-5-13-12(7-10)14(17)11(8-16)9-18-13/h4-5,7-9H,2H2.
What are the key properties of 4-(3-formyl-4-oxochromen-6-yl)but-3-ynenitrile?
4-(3-formyl-4-oxochromen-6-yl)but-3-ynenitrile has a molecular weight of 237.21 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-formyl-4-oxochromen-6-yl)but-3-ynenitrile is sourced from PubChem (CID 170475755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).