2-oxo-5,6-dihydro-3H-benzo[h][1,4]benzoxazine-4-carbaldehyde

C13H11NO3 — CID 11020667

IUPAC2-oxo-5,6-dihydro-3H-benzo[h][1,4]benzoxazine-4-carbaldehyde
SMILESO=CN1CC(=O)OC2=C1CCc1ccccc12
InChIInChI=1S/C13H11NO3/c15-8-14-7-12(16)17-13-10-4-2-1-3-9(10)5-6-11(13)14/h1-4,8H,5-7H2
InChIKeyZQXOIVTZQOAHFF-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.32
Rot. Bonds1

About 2-oxo-5,6-dihydro-3H-benzo[h][1,4]benzoxazine-4-carbaldehyde

2-oxo-5,6-dihydro-3H-benzo[h][1,4]benzoxazine-4-carbaldehyde (PubChem CID 11020667) has the molecular formula C13H11NO3 and a molecular weight of 229.24 g/mol. Its IUPAC name is 2-oxo-5,6-dihydro-3H-benzo[h][1,4]benzoxazine-4-carbaldehyde.

Molecular Properties

Compound Name2-oxo-5,6-dihydro-3H-benzo[h][1,4]benzoxazine-4-carbaldehyde
PubChem CID11020667
Molecular FormulaC13H11NO3
Molecular Weight229.24 g/mol
Exact Mass229.07
IUPAC Name2-oxo-5,6-dihydro-3H-benzo[h][1,4]benzoxazine-4-carbaldehyde
SMILESO=CN1CC(=O)OC2=C1CCc1ccccc12
InChIInChI=1S/C13H11NO3/c15-8-14-7-12(16)17-13-10-4-2-1-3-9(10)5-6-11(13)14/h1-4,8H,5-7H2
InChIKeyZQXOIVTZQOAHFF-UHFFFAOYSA-N
XLogP1.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,16,18-nonaene
CID 12568460
9,10-dihydrophenanthrene;ethane
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2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene
CID 134854372
5,10-dioxo-2,3-dihydronaphtho[2,3-f]indole-1-carbaldehyde
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(1E)-1-[(4-methylphenyl)methylidene]-3,4-dihydronaphthalen-2-one
CID 10879469
(2R)-1-oxo-3,4-dihydro-2H-naphthalene-2-carbaldehyde
CID 98051177
ethane;4-methyl-1,2-dihydronaphthalene
CID 91604572

Frequently Asked Questions

What is the IUPAC name of 2-oxo-5,6-dihydro-3H-benzo[h][1,4]benzoxazine-4-carbaldehyde?
The IUPAC name of 2-oxo-5,6-dihydro-3H-benzo[h][1,4]benzoxazine-4-carbaldehyde (CID 11020667) is 2-oxo-5,6-dihydro-3H-benzo[h][1,4]benzoxazine-4-carbaldehyde.
What is the SMILES notation for 2-oxo-5,6-dihydro-3H-benzo[h][1,4]benzoxazine-4-carbaldehyde?
The canonical SMILES for 2-oxo-5,6-dihydro-3H-benzo[h][1,4]benzoxazine-4-carbaldehyde is O=CN1CC(=O)OC2=C1CCc1ccccc12.
What is the InChIKey of 2-oxo-5,6-dihydro-3H-benzo[h][1,4]benzoxazine-4-carbaldehyde?
The InChIKey is ZQXOIVTZQOAHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c15-8-14-7-12(16)17-13-10-4-2-1-3-9(10)5-6-11(13)14/h1-4,8H,5-7H2.
What are the key properties of 2-oxo-5,6-dihydro-3H-benzo[h][1,4]benzoxazine-4-carbaldehyde?
2-oxo-5,6-dihydro-3H-benzo[h][1,4]benzoxazine-4-carbaldehyde has a molecular weight of 229.24 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-5,6-dihydro-3H-benzo[h][1,4]benzoxazine-4-carbaldehyde is sourced from PubChem (CID 11020667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).