6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde

C13H9F2NO3 — CID 91576634

IUPAC6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde
SMILESCC1COc2c(F)c(F)cc3c(=O)c(C=O)cn1c23
InChIInChI=1S/C13H9F2NO3/c1-6-5-19-13-10(15)9(14)2-8-11(13)16(6)3-7(4-17)12(8)18/h2-4,6H,5H2,1H3
InChIKeyBNOXMCCDQHLKTI-UHFFFAOYSA-N
MW265.21 g/mol
LogP2.05
Rot. Bonds1

About 6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde

6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde (PubChem CID 91576634) has the molecular formula C13H9F2NO3 and a molecular weight of 265.21 g/mol. Its IUPAC name is 6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde.

Molecular Properties

Compound Name6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde
PubChem CID91576634
Molecular FormulaC13H9F2NO3
Molecular Weight265.21 g/mol
Exact Mass265.06
IUPAC Name6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde
SMILESCC1COc2c(F)c(F)cc3c(=O)c(C=O)cn1c23
InChIInChI=1S/C13H9F2NO3/c1-6-5-19-13-10(15)9(14)2-8-11(13)16(6)3-7(4-17)12(8)18/h2-4,6H,5H2,1H3
InChIKeyBNOXMCCDQHLKTI-UHFFFAOYSA-N
XLogP2.05
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.21
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde?
The IUPAC name of 6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde (CID 91576634) is 6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde.
What is the SMILES notation for 6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde?
The canonical SMILES for 6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde is CC1COc2c(F)c(F)cc3c(=O)c(C=O)cn1c23.
What is the InChIKey of 6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde?
The InChIKey is BNOXMCCDQHLKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO3/c1-6-5-19-13-10(15)9(14)2-8-11(13)16(6)3-7(4-17)12(8)18/h2-4,6H,5H2,1H3.
What are the key properties of 6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde?
6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde has a molecular weight of 265.21 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde is sourced from PubChem (CID 91576634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).