4-(6-formyl-1,3-benzodioxol-5-yl)but-3-ynamide

C12H9NO4 — CID 170473770

IUPAC4-(6-formyl-1,3-benzodioxol-5-yl)but-3-ynamide
SMILESNC(=O)CC#Cc1cc2c(cc1C=O)OCO2
InChIInChI=1S/C12H9NO4/c13-12(15)3-1-2-8-4-10-11(17-7-16-10)5-9(8)6-14/h4-6H,3,7H2,(H2,13,15)
InChIKeyGRKAKMAKBSVMMY-UHFFFAOYSA-N
MW231.21 g/mol
LogP0.45
Rot. Bonds2

About 4-(6-formyl-1,3-benzodioxol-5-yl)but-3-ynamide

4-(6-formyl-1,3-benzodioxol-5-yl)but-3-ynamide (PubChem CID 170473770) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is 4-(6-formyl-1,3-benzodioxol-5-yl)but-3-ynamide.

Molecular Properties

Compound Name4-(6-formyl-1,3-benzodioxol-5-yl)but-3-ynamide
PubChem CID170473770
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC Name4-(6-formyl-1,3-benzodioxol-5-yl)but-3-ynamide
SMILESNC(=O)CC#Cc1cc2c(cc1C=O)OCO2
InChIInChI=1S/C12H9NO4/c13-12(15)3-1-2-8-4-10-11(17-7-16-10)5-9(8)6-14/h4-6H,3,7H2,(H2,13,15)
InChIKeyGRKAKMAKBSVMMY-UHFFFAOYSA-N
XLogP0.45
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 50.45
H-Bond Donors ≤ 51
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

4-(4-fluoro-2-formylphenyl)but-3-ynamide
CID 170472912
6-fluoro-1,3-benzodioxole-5-carbaldehyde
CID 14384443
6-ethenyl-1,3-benzodioxole-5-carbaldehyde
CID 11159619
6-amino-N-(2-amino-2-oxoethyl)-1,3-benzodioxole-5-carboxamide
CID 103542763
[6-(3-trimethylsilylprop-1-ynyl)-1,3-benzodioxol-5-yl]methanol
CID 166442917
4-(1,3-benzodioxol-5-yl)but-3-ynoic acid
CID 83700882
4-(3-formyl-1H-indol-6-yl)but-3-ynamide
CID 170473819
methyl 2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]acetate
CID 55012112
4-[4-fluoro-2-(hydroxymethyl)phenyl]but-3-ynamide
CID 170472913
3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoic acid
CID 170824702
1-(6-hex-1-ynyl-1,3-benzodioxol-5-yl)ethanone
CID 134884648
ethyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate
CID 170471833

Frequently Asked Questions

What is the IUPAC name of 4-(6-formyl-1,3-benzodioxol-5-yl)but-3-ynamide?
The IUPAC name of 4-(6-formyl-1,3-benzodioxol-5-yl)but-3-ynamide (CID 170473770) is 4-(6-formyl-1,3-benzodioxol-5-yl)but-3-ynamide.
What is the SMILES notation for 4-(6-formyl-1,3-benzodioxol-5-yl)but-3-ynamide?
The canonical SMILES for 4-(6-formyl-1,3-benzodioxol-5-yl)but-3-ynamide is NC(=O)CC#Cc1cc2c(cc1C=O)OCO2.
What is the InChIKey of 4-(6-formyl-1,3-benzodioxol-5-yl)but-3-ynamide?
The InChIKey is GRKAKMAKBSVMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4/c13-12(15)3-1-2-8-4-10-11(17-7-16-10)5-9(8)6-14/h4-6H,3,7H2,(H2,13,15).
What are the key properties of 4-(6-formyl-1,3-benzodioxol-5-yl)but-3-ynamide?
4-(6-formyl-1,3-benzodioxol-5-yl)but-3-ynamide has a molecular weight of 231.21 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-formyl-1,3-benzodioxol-5-yl)but-3-ynamide is sourced from PubChem (CID 170473770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).