2,4,6,8,9-pentazabicyclo[3.3.1]nona-2,6-diene

C4H7N5 — CID 176519852

IUPAC2,4,6,8,9-pentazabicyclo[3.3.1]nona-2,6-diene
SMILESC1=NC2NC=NC(N1)N2
InChIInChI=1S/C4H7N5/c1-5-3-7-2-8-4(6-1)9-3/h1-4,9H,(H,5,6)(H,7,8)
InChIKeyFNYBUQIOLQYUFB-UHFFFAOYSA-N
MW125.13 g/mol
LogP-1.59
Rot. Bonds

About 2,4,6,8,9-pentazabicyclo[3.3.1]nona-2,6-diene

2,4,6,8,9-pentazabicyclo[3.3.1]nona-2,6-diene (PubChem CID 176519852) has the molecular formula C4H7N5 and a molecular weight of 125.13 g/mol. Its IUPAC name is 2,4,6,8,9-pentazabicyclo[3.3.1]nona-2,6-diene.

Molecular Properties

Compound Name2,4,6,8,9-pentazabicyclo[3.3.1]nona-2,6-diene
PubChem CID176519852
Molecular FormulaC4H7N5
Molecular Weight125.13 g/mol
Exact Mass125.07
IUPAC Name2,4,6,8,9-pentazabicyclo[3.3.1]nona-2,6-diene
SMILESC1=NC2NC=NC(N1)N2
InChIInChI=1S/C4H7N5/c1-5-3-7-2-8-4(6-1)9-3/h1-4,9H,(H,5,6)(H,7,8)
InChIKeyFNYBUQIOLQYUFB-UHFFFAOYSA-N
XLogP-1.59
TPSA60.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 5-1.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4,5-dihydro-1H-imidazole-4,5-dithiol
CID 150760861
1,3a,6,6a-tetrahydroimidazo[4,5-d]imidazole
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4,7-dimethyl-1,4,6,7-tetrahydro-1,3-diazepin-5-one
CID 163441742
(4S,5S)-3,4,5,7-tetrahydropurine-2,6-dione
CID 42427324
2,3-dihydro-1H-1,2,4-triazole-3-thiol
CID 23400831
(3aR,6aS)-4,4,6,6-tetramethyl-1,3a,5,6a-tetrahydrocyclopenta[d]imidazole
CID 125471931
5-amino-4,5-dihydro-1H-imidazole-4-carboxamide
CID 126708419
7-amino-7-methyl-3a,7a-dihydro-1H-imidazo[4,5-c]pyridine-4,6-dione
CID 89222833
1,4,5,6-tetrahydropyrimidine-6-thiol
CID 87635489
4-ethyl-5-(fluoromethyl)-4,5-dihydro-1H-imidazole
CID 173379063
6-methylsulfanyl-4,5,6,9-tetrahydro-1H-purine
CID 176534301
33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetracontane
CID 90995297

Frequently Asked Questions

What is the IUPAC name of 2,4,6,8,9-pentazabicyclo[3.3.1]nona-2,6-diene?
The IUPAC name of 2,4,6,8,9-pentazabicyclo[3.3.1]nona-2,6-diene (CID 176519852) is 2,4,6,8,9-pentazabicyclo[3.3.1]nona-2,6-diene.
What is the SMILES notation for 2,4,6,8,9-pentazabicyclo[3.3.1]nona-2,6-diene?
The canonical SMILES for 2,4,6,8,9-pentazabicyclo[3.3.1]nona-2,6-diene is C1=NC2NC=NC(N1)N2.
What is the InChIKey of 2,4,6,8,9-pentazabicyclo[3.3.1]nona-2,6-diene?
The InChIKey is FNYBUQIOLQYUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N5/c1-5-3-7-2-8-4(6-1)9-3/h1-4,9H,(H,5,6)(H,7,8).
What are the key properties of 2,4,6,8,9-pentazabicyclo[3.3.1]nona-2,6-diene?
2,4,6,8,9-pentazabicyclo[3.3.1]nona-2,6-diene has a molecular weight of 125.13 g/mol, XLogP of -1.59, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6,8,9-pentazabicyclo[3.3.1]nona-2,6-diene is sourced from PubChem (CID 176519852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).