3-azido-8-ethoxychromen-2-one

C11H9N3O3 — CID 86019033

IUPAC3-azido-8-ethoxychromen-2-one
SMILESCCOc1cccc2cc(N=[N+]=[N-])c(=O)oc12
InChIInChI=1S/C11H9N3O3/c1-2-16-9-5-3-4-7-6-8(13-14-12)11(15)17-10(7)9/h3-6H,2H2,1H3
InChIKeyCMBDRIQVZGQBHL-UHFFFAOYSA-N
MW231.21 g/mol
LogP3.13
Rot. Bonds3

About 3-azido-8-ethoxychromen-2-one

3-azido-8-ethoxychromen-2-one (PubChem CID 86019033) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is 3-azido-8-ethoxychromen-2-one.

Molecular Properties

Compound Name3-azido-8-ethoxychromen-2-one
PubChem CID86019033
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Name3-azido-8-ethoxychromen-2-one
SMILESCCOc1cccc2cc(N=[N+]=[N-])c(=O)oc12
InChIInChI=1S/C11H9N3O3/c1-2-16-9-5-3-4-7-6-8(13-14-12)11(15)17-10(7)9/h3-6H,2H2,1H3
InChIKeyCMBDRIQVZGQBHL-UHFFFAOYSA-N
XLogP3.13
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-azido-8-ethoxychromen-2-one?
The IUPAC name of 3-azido-8-ethoxychromen-2-one (CID 86019033) is 3-azido-8-ethoxychromen-2-one.
What is the SMILES notation for 3-azido-8-ethoxychromen-2-one?
The canonical SMILES for 3-azido-8-ethoxychromen-2-one is CCOc1cccc2cc(N=[N+]=[N-])c(=O)oc12.
What is the InChIKey of 3-azido-8-ethoxychromen-2-one?
The InChIKey is CMBDRIQVZGQBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3/c1-2-16-9-5-3-4-7-6-8(13-14-12)11(15)17-10(7)9/h3-6H,2H2,1H3.
What are the key properties of 3-azido-8-ethoxychromen-2-one?
3-azido-8-ethoxychromen-2-one has a molecular weight of 231.21 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-8-ethoxychromen-2-one is sourced from PubChem (CID 86019033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).