N-tert-butyl-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide

C13H14N2O — CID 141292987

IUPACN-tert-butyl-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
SMILESCC(C)(C)NC(=O)c1ccc2c3[nH]c-3cc1-2
InChIInChI=1S/C13H14N2O/c1-13(2,3)15-12(16)8-5-4-7-9(8)6-10-11(7)14-10/h4-6,14H,1-3H3,(H,15,16)
InChIKeyQUUXRXCZQPVTAW-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.63
Rot. Bonds1

About N-tert-butyl-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide

N-tert-butyl-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide (PubChem CID 141292987) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is N-tert-butyl-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
PubChem CID141292987
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC NameN-tert-butyl-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
SMILESCC(C)(C)NC(=O)c1ccc2c3[nH]c-3cc1-2
InChIInChI=1S/C13H14N2O/c1-13(2,3)15-12(16)8-5-4-7-9(8)6-10-11(7)14-10/h4-6,14H,1-3H3,(H,15,16)
InChIKeyQUUXRXCZQPVTAW-UHFFFAOYSA-N
XLogP2.63
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The IUPAC name of N-tert-butyl-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide (CID 141292987) is N-tert-butyl-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide.
What is the SMILES notation for N-tert-butyl-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The canonical SMILES for N-tert-butyl-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide is CC(C)(C)NC(=O)c1ccc2c3[nH]c-3cc1-2.
What is the InChIKey of N-tert-butyl-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The InChIKey is QUUXRXCZQPVTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-13(2,3)15-12(16)8-5-4-7-9(8)6-10-11(7)14-10/h4-6,14H,1-3H3,(H,15,16).
What are the key properties of N-tert-butyl-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
N-tert-butyl-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide has a molecular weight of 214.27 g/mol, XLogP of 2.63, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide is sourced from PubChem (CID 141292987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).