2-cyanoacetamide;12-cyclohexyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C16H19N7O — CID 143912029

IUPAC2-cyanoacetamide;12-cyclohexyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESN#CCC(N)=O.c1cc2c(ncc3nnc(C4CCCCC4)n32)[nH]1
InChIInChI=1S/C13H15N5.C3H4N2O/c1-2-4-9(5-3-1)13-17-16-11-8-15-12-10(18(11)13)6-7-14-12;4-2-1-3(5)6/h6-9,14H,1-5H2;1H2,(H2,5,6)
InChIKeyBUJNZABQICHBIS-UHFFFAOYSA-N
MW325.38 g/mol
LogP2.04
Rot. Bonds2

About 2-cyanoacetamide;12-cyclohexyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

2-cyanoacetamide;12-cyclohexyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 143912029) has the molecular formula C16H19N7O and a molecular weight of 325.38 g/mol. Its IUPAC name is 2-cyanoacetamide;12-cyclohexyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name2-cyanoacetamide;12-cyclohexyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID143912029
Molecular FormulaC16H19N7O
Molecular Weight325.38 g/mol
Exact Mass325.17
IUPAC Name2-cyanoacetamide;12-cyclohexyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESN#CCC(N)=O.c1cc2c(ncc3nnc(C4CCCCC4)n32)[nH]1
InChIInChI=1S/C13H15N5.C3H4N2O/c1-2-4-9(5-3-1)13-17-16-11-8-15-12-10(18(11)13)6-7-14-12;4-2-1-3(5)6/h6-9,14H,1-5H2;1H2,(H2,5,6)
InChIKeyBUJNZABQICHBIS-UHFFFAOYSA-N
XLogP2.04
TPSA125.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyanoacetamide;12-cyclohexyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 2-cyanoacetamide;12-cyclohexyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 143912029) is 2-cyanoacetamide;12-cyclohexyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 2-cyanoacetamide;12-cyclohexyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 2-cyanoacetamide;12-cyclohexyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is N#CCC(N)=O.c1cc2c(ncc3nnc(C4CCCCC4)n32)[nH]1.
What is the InChIKey of 2-cyanoacetamide;12-cyclohexyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is BUJNZABQICHBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5.C3H4N2O/c1-2-4-9(5-3-1)13-17-16-11-8-15-12-10(18(11)13)6-7-14-12;4-2-1-3(5)6/h6-9,14H,1-5H2;1H2,(H2,5,6).
What are the key properties of 2-cyanoacetamide;12-cyclohexyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
2-cyanoacetamide;12-cyclohexyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 325.38 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoacetamide;12-cyclohexyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 143912029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).