3-morpholin-4-ylchromen-2-one

C13H13NO3 — CID 899455

IUPAC3-morpholin-4-ylchromen-2-one
SMILESO=c1oc2ccccc2cc1N1CCOCC1
InChIInChI=1S/C13H13NO3/c15-13-11(14-5-7-16-8-6-14)9-10-3-1-2-4-12(10)17-13/h1-4,9H,5-8H2
InChIKeyPNGIGZOIQGRCMD-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.63
Rot. Bonds1

About 3-morpholin-4-ylchromen-2-one

3-morpholin-4-ylchromen-2-one (PubChem CID 899455) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-morpholin-4-ylchromen-2-one.

Molecular Properties

Compound Name3-morpholin-4-ylchromen-2-one
PubChem CID899455
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name3-morpholin-4-ylchromen-2-one
SMILESO=c1oc2ccccc2cc1N1CCOCC1
InChIInChI=1S/C13H13NO3/c15-13-11(14-5-7-16-8-6-14)9-10-3-1-2-4-12(10)17-13/h1-4,9H,5-8H2
InChIKeyPNGIGZOIQGRCMD-UHFFFAOYSA-N
XLogP1.63
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ylchromen-2-one?
The IUPAC name of 3-morpholin-4-ylchromen-2-one (CID 899455) is 3-morpholin-4-ylchromen-2-one.
What is the SMILES notation for 3-morpholin-4-ylchromen-2-one?
The canonical SMILES for 3-morpholin-4-ylchromen-2-one is O=c1oc2ccccc2cc1N1CCOCC1.
What is the InChIKey of 3-morpholin-4-ylchromen-2-one?
The InChIKey is PNGIGZOIQGRCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c15-13-11(14-5-7-16-8-6-14)9-10-3-1-2-4-12(10)17-13/h1-4,9H,5-8H2.
What are the key properties of 3-morpholin-4-ylchromen-2-one?
3-morpholin-4-ylchromen-2-one has a molecular weight of 231.25 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ylchromen-2-one is sourced from PubChem (CID 899455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).