2,4,6,8,9-pentanitroadamantane

C10H11N5O10 — CID 86087234

IUPAC2,4,6,8,9-pentanitroadamantane
SMILESO=[N+]([O-])C1C2CC3C([N+](=O)[O-])C1C([N+](=O)[O-])C(C2[N+](=O)[O-])C3[N+](=O)[O-]
InChIInChI=1S/C10H11N5O10/c16-11(17)6-2-1-3-8(13(20)21)4(6)10(15(24)25)5(7(2)12(18)19)9(3)14(22)23/h2-10H,1H2
InChIKeyZODYZAWAKSSMIU-UHFFFAOYSA-N
MW361.22 g/mol
LogP-0.89
Rot. Bonds5

About 2,4,6,8,9-pentanitroadamantane

2,4,6,8,9-pentanitroadamantane (PubChem CID 86087234) has the molecular formula C10H11N5O10 and a molecular weight of 361.22 g/mol. Its IUPAC name is 2,4,6,8,9-pentanitroadamantane.

Molecular Properties

Compound Name2,4,6,8,9-pentanitroadamantane
PubChem CID86087234
Molecular FormulaC10H11N5O10
Molecular Weight361.22 g/mol
Exact Mass361.05
IUPAC Name2,4,6,8,9-pentanitroadamantane
SMILESO=[N+]([O-])C1C2CC3C([N+](=O)[O-])C1C([N+](=O)[O-])C(C2[N+](=O)[O-])C3[N+](=O)[O-]
InChIInChI=1S/C10H11N5O10/c16-11(17)6-2-1-3-8(13(20)21)4(6)10(15(24)25)5(7(2)12(18)19)9(3)14(22)23/h2-10H,1H2
InChIKeyZODYZAWAKSSMIU-UHFFFAOYSA-N
XLogP-0.89
TPSA215.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.22
LogP ≤ 5-0.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,4S,6S,10S)-5,11-dinitrohexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane
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6-nitro-3-azabicyclo[3.1.0]hexane
CID 21311086
3-nitrobicyclo[3.2.0]heptane
CID 147227399
[(3S)-3-acetyloxy-5-ethoxy-2-nitrocyclohexyl] acetate
CID 23270681
carbanide;nitrocyclopentane;yttrium
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5,6-dinitro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;gold(1+)
CID 173456508
(1R,4aS,5R,8aR)-1,5-dinitro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 124780723
1,2-dinitrocyclohexane
CID 19756713
(3aR,7aR)-2-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 10797214
1-(2-methoxy-3-nitrocyclopropyl)ethanone
CID 134974100
2-nitrocyclopropane-1-carbonyl chloride
CID 72795934
trans-(1R,2R)-1-nitro-2-(trifluoromethyl)cyclopropane
CID 102484537

Frequently Asked Questions

What is the IUPAC name of 2,4,6,8,9-pentanitroadamantane?
The IUPAC name of 2,4,6,8,9-pentanitroadamantane (CID 86087234) is 2,4,6,8,9-pentanitroadamantane.
What is the SMILES notation for 2,4,6,8,9-pentanitroadamantane?
The canonical SMILES for 2,4,6,8,9-pentanitroadamantane is O=[N+]([O-])C1C2CC3C([N+](=O)[O-])C1C([N+](=O)[O-])C(C2[N+](=O)[O-])C3[N+](=O)[O-].
What is the InChIKey of 2,4,6,8,9-pentanitroadamantane?
The InChIKey is ZODYZAWAKSSMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O10/c16-11(17)6-2-1-3-8(13(20)21)4(6)10(15(24)25)5(7(2)12(18)19)9(3)14(22)23/h2-10H,1H2.
What are the key properties of 2,4,6,8,9-pentanitroadamantane?
2,4,6,8,9-pentanitroadamantane has a molecular weight of 361.22 g/mol, XLogP of -0.89, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6,8,9-pentanitroadamantane is sourced from PubChem (CID 86087234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).