2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)cyclohexyl]acetonitrile

C16H17N5 — CID 163362976

IUPAC2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)cyclohexyl]acetonitrile
SMILESN#CCC1CCC(c2nc3c(cnc4[nH]ccc43)[nH]2)CC1
InChIInChI=1S/C16H17N5/c17-7-5-10-1-3-11(4-2-10)15-20-13-9-19-16-12(6-8-18-16)14(13)21-15/h6,8-11H,1-5H2,(H,18,19)(H,20,21)
InChIKeyFDFPKMVPKYPSFN-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.63
Rot. Bonds2

About 2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)cyclohexyl]acetonitrile

2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)cyclohexyl]acetonitrile (PubChem CID 163362976) has the molecular formula C16H17N5 and a molecular weight of 279.35 g/mol. Its IUPAC name is 2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)cyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)cyclohexyl]acetonitrile
PubChem CID163362976
Molecular FormulaC16H17N5
Molecular Weight279.35 g/mol
Exact Mass279.15
IUPAC Name2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)cyclohexyl]acetonitrile
SMILESN#CCC1CCC(c2nc3c(cnc4[nH]ccc43)[nH]2)CC1
InChIInChI=1S/C16H17N5/c17-7-5-10-1-3-11(4-2-10)15-20-13-9-19-16-12(6-8-18-16)14(13)21-15/h6,8-11H,1-5H2,(H,18,19)(H,20,21)
InChIKeyFDFPKMVPKYPSFN-UHFFFAOYSA-N
XLogP3.63
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)cyclohexyl]acetonitrile?
The IUPAC name of 2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)cyclohexyl]acetonitrile (CID 163362976) is 2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)cyclohexyl]acetonitrile.
What is the SMILES notation for 2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)cyclohexyl]acetonitrile?
The canonical SMILES for 2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)cyclohexyl]acetonitrile is N#CCC1CCC(c2nc3c(cnc4[nH]ccc43)[nH]2)CC1.
What is the InChIKey of 2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)cyclohexyl]acetonitrile?
The InChIKey is FDFPKMVPKYPSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5/c17-7-5-10-1-3-11(4-2-10)15-20-13-9-19-16-12(6-8-18-16)14(13)21-15/h6,8-11H,1-5H2,(H,18,19)(H,20,21).
What are the key properties of 2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)cyclohexyl]acetonitrile?
2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)cyclohexyl]acetonitrile has a molecular weight of 279.35 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)cyclohexyl]acetonitrile is sourced from PubChem (CID 163362976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).