9-methyl-3,4-dihydro-2H-pyrano[2,3-g][1,4]benzoxazin-7-one

C12H11NO3 — CID 788071

IUPAC9-methyl-3,4-dihydro-2H-pyrano[2,3-g][1,4]benzoxazin-7-one
SMILESCc1cc(=O)oc2cc3c(cc12)OCCN3
InChIInChI=1S/C12H11NO3/c1-7-4-12(14)16-10-6-9-11(5-8(7)10)15-3-2-13-9/h4-6,13H,2-3H2,1H3
InChIKeyPLHFTXHOILCZKR-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.91
Rot. Bonds

About 9-methyl-3,4-dihydro-2H-pyrano[2,3-g][1,4]benzoxazin-7-one

9-methyl-3,4-dihydro-2H-pyrano[2,3-g][1,4]benzoxazin-7-one (PubChem CID 788071) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 9-methyl-3,4-dihydro-2H-pyrano[2,3-g][1,4]benzoxazin-7-one.

Molecular Properties

Compound Name9-methyl-3,4-dihydro-2H-pyrano[2,3-g][1,4]benzoxazin-7-one
PubChem CID788071
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name9-methyl-3,4-dihydro-2H-pyrano[2,3-g][1,4]benzoxazin-7-one
SMILESCc1cc(=O)oc2cc3c(cc12)OCCN3
InChIInChI=1S/C12H11NO3/c1-7-4-12(14)16-10-6-9-11(5-8(7)10)15-3-2-13-9/h4-6,13H,2-3H2,1H3
InChIKeyPLHFTXHOILCZKR-UHFFFAOYSA-N
XLogP1.91
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.91
H-Bond Donors ≤ 51
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 9-methyl-3,4-dihydro-2H-pyrano[2,3-g][1,4]benzoxazin-7-one?
The IUPAC name of 9-methyl-3,4-dihydro-2H-pyrano[2,3-g][1,4]benzoxazin-7-one (CID 788071) is 9-methyl-3,4-dihydro-2H-pyrano[2,3-g][1,4]benzoxazin-7-one.
What is the SMILES notation for 9-methyl-3,4-dihydro-2H-pyrano[2,3-g][1,4]benzoxazin-7-one?
The canonical SMILES for 9-methyl-3,4-dihydro-2H-pyrano[2,3-g][1,4]benzoxazin-7-one is Cc1cc(=O)oc2cc3c(cc12)OCCN3.
What is the InChIKey of 9-methyl-3,4-dihydro-2H-pyrano[2,3-g][1,4]benzoxazin-7-one?
The InChIKey is PLHFTXHOILCZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-7-4-12(14)16-10-6-9-11(5-8(7)10)15-3-2-13-9/h4-6,13H,2-3H2,1H3.
What are the key properties of 9-methyl-3,4-dihydro-2H-pyrano[2,3-g][1,4]benzoxazin-7-one?
9-methyl-3,4-dihydro-2H-pyrano[2,3-g][1,4]benzoxazin-7-one has a molecular weight of 217.22 g/mol, XLogP of 1.91, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3,4-dihydro-2H-pyrano[2,3-g][1,4]benzoxazin-7-one is sourced from PubChem (CID 788071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).