2-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-11-carbaldehyde

C10H10N4O — CID 22224520

IUPAC2-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-11-carbaldehyde
SMILESCc1c2c(nc3nc(C=O)nn13)CCC2
InChIInChI=1S/C10H10N4O/c1-6-7-3-2-4-8(7)11-10-12-9(5-15)13-14(6)10/h5H,2-4H2,1H3
InChIKeyQTJLXWKLTUCJAK-UHFFFAOYSA-N
MW202.22 g/mol
LogP0.73
Rot. Bonds1

About 2-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-11-carbaldehyde

2-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-11-carbaldehyde (PubChem CID 22224520) has the molecular formula C10H10N4O and a molecular weight of 202.22 g/mol. Its IUPAC name is 2-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-11-carbaldehyde.

Molecular Properties

Compound Name2-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-11-carbaldehyde
PubChem CID22224520
Molecular FormulaC10H10N4O
Molecular Weight202.22 g/mol
Exact Mass202.09
IUPAC Name2-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-11-carbaldehyde
SMILESCc1c2c(nc3nc(C=O)nn13)CCC2
InChIInChI=1S/C10H10N4O/c1-6-7-3-2-4-8(7)11-10-12-9(5-15)13-14(6)10/h5H,2-4H2,1H3
InChIKeyQTJLXWKLTUCJAK-UHFFFAOYSA-N
XLogP0.73
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.22
LogP ≤ 50.73
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 2-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-11-carbaldehyde?
The IUPAC name of 2-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-11-carbaldehyde (CID 22224520) is 2-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-11-carbaldehyde.
What is the SMILES notation for 2-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-11-carbaldehyde?
The canonical SMILES for 2-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-11-carbaldehyde is Cc1c2c(nc3nc(C=O)nn13)CCC2.
What is the InChIKey of 2-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-11-carbaldehyde?
The InChIKey is QTJLXWKLTUCJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O/c1-6-7-3-2-4-8(7)11-10-12-9(5-15)13-14(6)10/h5H,2-4H2,1H3.
What are the key properties of 2-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-11-carbaldehyde?
2-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-11-carbaldehyde has a molecular weight of 202.22 g/mol, XLogP of 0.73, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-11-carbaldehyde is sourced from PubChem (CID 22224520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).