N-(1-methylcyclobutyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide

C13H13N3O — CID 158277077

IUPACN-(1-methylcyclobutyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
SMILESCC1(NC(=O)C2=C3C=C4CC4=C3N=N2)CCC1
InChIInChI=1S/C13H13N3O/c1-13(3-2-4-13)14-12(17)11-9-6-7-5-8(7)10(9)15-16-11/h6H,2-5H2,1H3,(H,14,17)
InChIKeyGJSURIFOURKEJW-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.36
Rot. Bonds2

About N-(1-methylcyclobutyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide

N-(1-methylcyclobutyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide (PubChem CID 158277077) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is N-(1-methylcyclobutyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide.

Molecular Properties

Compound NameN-(1-methylcyclobutyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
PubChem CID158277077
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC NameN-(1-methylcyclobutyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
SMILESCC1(NC(=O)C2=C3C=C4CC4=C3N=N2)CCC1
InChIInChI=1S/C13H13N3O/c1-13(3-2-4-13)14-12(17)11-9-6-7-5-8(7)10(9)15-16-11/h6H,2-5H2,1H3,(H,14,17)
InChIKeyGJSURIFOURKEJW-UHFFFAOYSA-N
XLogP2.36
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylcyclobutyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The IUPAC name of N-(1-methylcyclobutyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide (CID 158277077) is N-(1-methylcyclobutyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide.
What is the SMILES notation for N-(1-methylcyclobutyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The canonical SMILES for N-(1-methylcyclobutyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide is CC1(NC(=O)C2=C3C=C4CC4=C3N=N2)CCC1.
What is the InChIKey of N-(1-methylcyclobutyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The InChIKey is GJSURIFOURKEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-13(3-2-4-13)14-12(17)11-9-6-7-5-8(7)10(9)15-16-11/h6H,2-5H2,1H3,(H,14,17).
What are the key properties of N-(1-methylcyclobutyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
N-(1-methylcyclobutyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide has a molecular weight of 227.27 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylcyclobutyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide is sourced from PubChem (CID 158277077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).