(1R,4aS,5R,8aR)-1,5-dinitro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C10H16N2O4 — CID 124780723

IUPAC(1R,4aS,5R,8aR)-1,5-dinitro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESO=[N+]([O-])[C@@H]1CCC[C@H]2[C@H]1CCC[C@H]2[N+](=O)[O-]
InChIInChI=1S/C10H16N2O4/c13-11(14)9-5-1-3-7-8(9)4-2-6-10(7)12(15)16/h7-10H,1-6H2/t7-,8+,9-,10-/m1/s1
InChIKeyQTKVEILORHUNPS-UTINFBMNSA-N
MW228.25 g/mol
LogP1.88
Rot. Bonds2

About (1R,4aS,5R,8aR)-1,5-dinitro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

(1R,4aS,5R,8aR)-1,5-dinitro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 124780723) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is (1R,4aS,5R,8aR)-1,5-dinitro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name(1R,4aS,5R,8aR)-1,5-dinitro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID124780723
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name(1R,4aS,5R,8aR)-1,5-dinitro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESO=[N+]([O-])[C@@H]1CCC[C@H]2[C@H]1CCC[C@H]2[N+](=O)[O-]
InChIInChI=1S/C10H16N2O4/c13-11(14)9-5-1-3-7-8(9)4-2-6-10(7)12(15)16/h7-10H,1-6H2/t7-,8+,9-,10-/m1/s1
InChIKeyQTKVEILORHUNPS-UTINFBMNSA-N
XLogP1.88
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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2-[(1R,2R,6S)-2-methyl-6-nitrocyclohexyl]acetic acid
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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
pentacyclo[10.8.0.02,11.06,17.07,16]icosane
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CID 84648957
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CID 75048331

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,5R,8aR)-1,5-dinitro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of (1R,4aS,5R,8aR)-1,5-dinitro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 124780723) is (1R,4aS,5R,8aR)-1,5-dinitro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for (1R,4aS,5R,8aR)-1,5-dinitro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for (1R,4aS,5R,8aR)-1,5-dinitro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is O=[N+]([O-])[C@@H]1CCC[C@H]2[C@H]1CCC[C@H]2[N+](=O)[O-].
What is the InChIKey of (1R,4aS,5R,8aR)-1,5-dinitro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is QTKVEILORHUNPS-UTINFBMNSA-N. The full InChI is InChI=1S/C10H16N2O4/c13-11(14)9-5-1-3-7-8(9)4-2-6-10(7)12(15)16/h7-10H,1-6H2/t7-,8+,9-,10-/m1/s1.
What are the key properties of (1R,4aS,5R,8aR)-1,5-dinitro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
(1R,4aS,5R,8aR)-1,5-dinitro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 228.25 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,5R,8aR)-1,5-dinitro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 124780723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).