N-(2-cyanopropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide

C12H10N4O — CID 123701779

IUPACN-(2-cyanopropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
SMILESCC(C)(C#N)NC(=O)C1=C2C=C3CC3=C2N=N1
InChIInChI=1S/C12H10N4O/c1-12(2,5-13)14-11(17)10-8-4-6-3-7(6)9(8)15-16-10/h4H,3H2,1-2H3,(H,14,17)
InChIKeyGWCXXRKCVFNKCG-UHFFFAOYSA-N
MW226.24 g/mol
LogP1.72
Rot. Bonds2

About N-(2-cyanopropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide

N-(2-cyanopropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide (PubChem CID 123701779) has the molecular formula C12H10N4O and a molecular weight of 226.24 g/mol. Its IUPAC name is N-(2-cyanopropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide.

Molecular Properties

Compound NameN-(2-cyanopropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
PubChem CID123701779
Molecular FormulaC12H10N4O
Molecular Weight226.24 g/mol
Exact Mass226.09
IUPAC NameN-(2-cyanopropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
SMILESCC(C)(C#N)NC(=O)C1=C2C=C3CC3=C2N=N1
InChIInChI=1S/C12H10N4O/c1-12(2,5-13)14-11(17)10-8-4-6-3-7(6)9(8)15-16-10/h4H,3H2,1-2H3,(H,14,17)
InChIKeyGWCXXRKCVFNKCG-UHFFFAOYSA-N
XLogP1.72
TPSA77.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The IUPAC name of N-(2-cyanopropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide (CID 123701779) is N-(2-cyanopropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide.
What is the SMILES notation for N-(2-cyanopropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The canonical SMILES for N-(2-cyanopropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide is CC(C)(C#N)NC(=O)C1=C2C=C3CC3=C2N=N1.
What is the InChIKey of N-(2-cyanopropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The InChIKey is GWCXXRKCVFNKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O/c1-12(2,5-13)14-11(17)10-8-4-6-3-7(6)9(8)15-16-10/h4H,3H2,1-2H3,(H,14,17).
What are the key properties of N-(2-cyanopropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
N-(2-cyanopropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide has a molecular weight of 226.24 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide is sourced from PubChem (CID 123701779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).