N-tert-butyl-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide

C12H13N3O — CID 67060903

IUPACN-tert-butyl-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
SMILESCC(C)(C)NC(=O)C1=C2C=C3CC3=C2N=N1
InChIInChI=1S/C12H13N3O/c1-12(2,3)13-11(16)10-8-5-6-4-7(6)9(8)14-15-10/h5H,4H2,1-3H3,(H,13,16)
InChIKeyFCMKKSJMXAFUIP-UHFFFAOYSA-N
MW215.26 g/mol
LogP2.22
Rot. Bonds1

About N-tert-butyl-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide

N-tert-butyl-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide (PubChem CID 67060903) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is N-tert-butyl-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
PubChem CID67060903
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC NameN-tert-butyl-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
SMILESCC(C)(C)NC(=O)C1=C2C=C3CC3=C2N=N1
InChIInChI=1S/C12H13N3O/c1-12(2,3)13-11(16)10-8-5-6-4-7(6)9(8)14-15-10/h5H,4H2,1-3H3,(H,13,16)
InChIKeyFCMKKSJMXAFUIP-UHFFFAOYSA-N
XLogP2.22
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 123482811
CID 123482811
CID 144144146
CID 144144146
CID 154285642
CID 154285642
CID 123701779
CID 123701779
CID 123847127
CID 123847127
CID 124029709
CID 124029709
CID 158277077
CID 158277077

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The IUPAC name of N-tert-butyl-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide (CID 67060903) is N-tert-butyl-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide.
What is the SMILES notation for N-tert-butyl-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The canonical SMILES for N-tert-butyl-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide is CC(C)(C)NC(=O)C1=C2C=C3CC3=C2N=N1.
What is the InChIKey of N-tert-butyl-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The InChIKey is FCMKKSJMXAFUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-12(2,3)13-11(16)10-8-5-6-4-7(6)9(8)14-15-10/h5H,4H2,1-3H3,(H,13,16).
What are the key properties of N-tert-butyl-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
N-tert-butyl-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide has a molecular weight of 215.26 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide is sourced from PubChem (CID 67060903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).