3-azido-7-propoxychromen-2-one

C12H11N3O3 — CID 102543491

IUPAC3-azido-7-propoxychromen-2-one
SMILESCCCOc1ccc2cc(N=[N+]=[N-])c(=O)oc2c1
InChIInChI=1S/C12H11N3O3/c1-2-5-17-9-4-3-8-6-10(14-15-13)12(16)18-11(8)7-9/h3-4,6-7H,2,5H2,1H3
InChIKeyDWGGFHOVVZZMGL-UHFFFAOYSA-N
MW245.24 g/mol
LogP3.52
Rot. Bonds4

About 3-azido-7-propoxychromen-2-one

3-azido-7-propoxychromen-2-one (PubChem CID 102543491) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 3-azido-7-propoxychromen-2-one.

Molecular Properties

Compound Name3-azido-7-propoxychromen-2-one
PubChem CID102543491
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name3-azido-7-propoxychromen-2-one
SMILESCCCOc1ccc2cc(N=[N+]=[N-])c(=O)oc2c1
InChIInChI=1S/C12H11N3O3/c1-2-5-17-9-4-3-8-6-10(14-15-13)12(16)18-11(8)7-9/h3-4,6-7H,2,5H2,1H3
InChIKeyDWGGFHOVVZZMGL-UHFFFAOYSA-N
XLogP3.52
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 53.52
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-7-propoxychromen-2-one?
The IUPAC name of 3-azido-7-propoxychromen-2-one (CID 102543491) is 3-azido-7-propoxychromen-2-one.
What is the SMILES notation for 3-azido-7-propoxychromen-2-one?
The canonical SMILES for 3-azido-7-propoxychromen-2-one is CCCOc1ccc2cc(N=[N+]=[N-])c(=O)oc2c1.
What is the InChIKey of 3-azido-7-propoxychromen-2-one?
The InChIKey is DWGGFHOVVZZMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-2-5-17-9-4-3-8-6-10(14-15-13)12(16)18-11(8)7-9/h3-4,6-7H,2,5H2,1H3.
What are the key properties of 3-azido-7-propoxychromen-2-one?
3-azido-7-propoxychromen-2-one has a molecular weight of 245.24 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-7-propoxychromen-2-one is sourced from PubChem (CID 102543491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).