2-[2-oxo-7-(2-oxoethyl)chromen-6-yl]acetaldehyde

C13H10O4 — CID 71611098

IUPAC2-[2-oxo-7-(2-oxoethyl)chromen-6-yl]acetaldehyde
SMILESO=CCc1cc2ccc(=O)oc2cc1CC=O
InChIInChI=1S/C13H10O4/c14-5-3-9-7-11-1-2-13(16)17-12(11)8-10(9)4-6-15/h1-2,5-8H,3-4H2
InChIKeyQWOTXPDVCHJNMP-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.28
Rot. Bonds4

About 2-[2-oxo-7-(2-oxoethyl)chromen-6-yl]acetaldehyde

2-[2-oxo-7-(2-oxoethyl)chromen-6-yl]acetaldehyde (PubChem CID 71611098) has the molecular formula C13H10O4 and a molecular weight of 230.22 g/mol. Its IUPAC name is 2-[2-oxo-7-(2-oxoethyl)chromen-6-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-oxo-7-(2-oxoethyl)chromen-6-yl]acetaldehyde
PubChem CID71611098
Molecular FormulaC13H10O4
Molecular Weight230.22 g/mol
Exact Mass230.06
IUPAC Name2-[2-oxo-7-(2-oxoethyl)chromen-6-yl]acetaldehyde
SMILESO=CCc1cc2ccc(=O)oc2cc1CC=O
InChIInChI=1S/C13H10O4/c14-5-3-9-7-11-1-2-13(16)17-12(11)8-10(9)4-6-15/h1-2,5-8H,3-4H2
InChIKeyQWOTXPDVCHJNMP-UHFFFAOYSA-N
XLogP1.28
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-7-(2-oxoethyl)chromen-6-yl]acetaldehyde?
The IUPAC name of 2-[2-oxo-7-(2-oxoethyl)chromen-6-yl]acetaldehyde (CID 71611098) is 2-[2-oxo-7-(2-oxoethyl)chromen-6-yl]acetaldehyde.
What is the SMILES notation for 2-[2-oxo-7-(2-oxoethyl)chromen-6-yl]acetaldehyde?
The canonical SMILES for 2-[2-oxo-7-(2-oxoethyl)chromen-6-yl]acetaldehyde is O=CCc1cc2ccc(=O)oc2cc1CC=O.
What is the InChIKey of 2-[2-oxo-7-(2-oxoethyl)chromen-6-yl]acetaldehyde?
The InChIKey is QWOTXPDVCHJNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O4/c14-5-3-9-7-11-1-2-13(16)17-12(11)8-10(9)4-6-15/h1-2,5-8H,3-4H2.
What are the key properties of 2-[2-oxo-7-(2-oxoethyl)chromen-6-yl]acetaldehyde?
2-[2-oxo-7-(2-oxoethyl)chromen-6-yl]acetaldehyde has a molecular weight of 230.22 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-7-(2-oxoethyl)chromen-6-yl]acetaldehyde is sourced from PubChem (CID 71611098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).