7-ethynoxychromen-2-one

C11H6O3 — CID 167427809

IUPAC7-ethynoxychromen-2-one
SMILESC#COc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C11H6O3/c1-2-13-9-5-3-8-4-6-11(12)14-10(8)7-9/h1,3-7H
InChIKeyZPVXABDQYDGDRJ-UHFFFAOYSA-N
MW186.17 g/mol
LogP1.76
Rot. Bonds1

About 7-ethynoxychromen-2-one

7-ethynoxychromen-2-one (PubChem CID 167427809) has the molecular formula C11H6O3 and a molecular weight of 186.17 g/mol. Its IUPAC name is 7-ethynoxychromen-2-one.

Molecular Properties

Compound Name7-ethynoxychromen-2-one
PubChem CID167427809
Molecular FormulaC11H6O3
Molecular Weight186.17 g/mol
Exact Mass186.03
IUPAC Name7-ethynoxychromen-2-one
SMILESC#COc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C11H6O3/c1-2-13-9-5-3-8-4-6-11(12)14-10(8)7-9/h1,3-7H
InChIKeyZPVXABDQYDGDRJ-UHFFFAOYSA-N
XLogP1.76
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Coumarin
CID 323
Osthol
CID 10228
4-Methylumbelliferone
CID 5280567
4-Hydroxycoumarin
CID 54682930
Scoparone
CID 8417
6-Methylcoumarin
CID 7092
5,7-Dimethoxycoumarin
CID 2775
Umbelliferone
CID 5281426
Auraptene
CID 1550607
Methylumbelliferone
CID 10748
4-Methylcoumarin
CID 11833
4,7-Dihydroxycoumarin
CID 54679630

Frequently Asked Questions

What is the IUPAC name of 7-ethynoxychromen-2-one?
The IUPAC name of 7-ethynoxychromen-2-one (CID 167427809) is 7-ethynoxychromen-2-one.
What is the SMILES notation for 7-ethynoxychromen-2-one?
The canonical SMILES for 7-ethynoxychromen-2-one is C#COc1ccc2ccc(=O)oc2c1.
What is the InChIKey of 7-ethynoxychromen-2-one?
The InChIKey is ZPVXABDQYDGDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6O3/c1-2-13-9-5-3-8-4-6-11(12)14-10(8)7-9/h1,3-7H.
What are the key properties of 7-ethynoxychromen-2-one?
7-ethynoxychromen-2-one has a molecular weight of 186.17 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethynoxychromen-2-one is sourced from PubChem (CID 167427809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).