2',2'-dimethyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione

C18H20N2O6 — CID 4901542

IUPAC2',2'-dimethyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione
SMILESCC1(C)OC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC32)C(=O)O1
InChIInChI=1S/C18H20N2O6/c1-17(2)25-15(21)18(16(22)26-17)10-11-9-12(20(23)24)6-7-13(11)19-8-4-3-5-14(18)19/h6-7,9,14H,3-5,8,10H2,1-2H3
InChIKeySRDDTRXHLCREPU-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.33
Rot. Bonds1

About 2',2'-dimethyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione

2',2'-dimethyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione (PubChem CID 4901542) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is 2',2'-dimethyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione.

Molecular Properties

Compound Name2',2'-dimethyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione
PubChem CID4901542
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name2',2'-dimethyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione
SMILESCC1(C)OC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC32)C(=O)O1
InChIInChI=1S/C18H20N2O6/c1-17(2)25-15(21)18(16(22)26-17)10-11-9-12(20(23)24)6-7-13(11)19-8-4-3-5-14(18)19/h6-7,9,14H,3-5,8,10H2,1-2H3
InChIKeySRDDTRXHLCREPU-UHFFFAOYSA-N
XLogP2.33
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2',2'-dimethyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione?
The IUPAC name of 2',2'-dimethyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione (CID 4901542) is 2',2'-dimethyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione.
What is the SMILES notation for 2',2'-dimethyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione?
The canonical SMILES for 2',2'-dimethyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione is CC1(C)OC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC32)C(=O)O1.
What is the InChIKey of 2',2'-dimethyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione?
The InChIKey is SRDDTRXHLCREPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-17(2)25-15(21)18(16(22)26-17)10-11-9-12(20(23)24)6-7-13(11)19-8-4-3-5-14(18)19/h6-7,9,14H,3-5,8,10H2,1-2H3.
What are the key properties of 2',2'-dimethyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione?
2',2'-dimethyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione has a molecular weight of 360.37 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2',2'-dimethyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-dioxane]-4',6'-dione is sourced from PubChem (CID 4901542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).