3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde

C11H10N2O2S — CID 145417773

IUPAC3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde
SMILESCc1cnn2c1-c1cc(C=O)sc1OCC2
InChIInChI=1S/C11H10N2O2S/c1-7-5-12-13-2-3-15-11-9(10(7)13)4-8(6-14)16-11/h4-6H,2-3H2,1H3
InChIKeyULVRSQQXTJDEHQ-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.12
Rot. Bonds1

About 3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde

3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde (PubChem CID 145417773) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde.

Molecular Properties

Compound Name3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde
PubChem CID145417773
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde
SMILESCc1cnn2c1-c1cc(C=O)sc1OCC2
InChIInChI=1S/C11H10N2O2S/c1-7-5-12-13-2-3-15-11-9(10(7)13)4-8(6-14)16-11/h4-6H,2-3H2,1H3
InChIKeyULVRSQQXTJDEHQ-UHFFFAOYSA-N
XLogP2.12
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde?
The IUPAC name of 3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde (CID 145417773) is 3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde.
What is the SMILES notation for 3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde?
The canonical SMILES for 3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde is Cc1cnn2c1-c1cc(C=O)sc1OCC2.
What is the InChIKey of 3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde?
The InChIKey is ULVRSQQXTJDEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-7-5-12-13-2-3-15-11-9(10(7)13)4-8(6-14)16-11/h4-6H,2-3H2,1H3.
What are the key properties of 3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde?
3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde has a molecular weight of 234.28 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde is sourced from PubChem (CID 145417773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).