ethyl 4-nitro-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate

C14H19NO5 — CID 138965652

IUPACethyl 4-nitro-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate
SMILESCCOC(=O)C1([N+](=O)[O-])C(=O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C14H19NO5/c1-2-20-13(17)14(15(18)19)11-6-8-3-9(7-11)5-10(4-8)12(14)16/h8-11H,2-7H2,1H3
InChIKeyOEPRIPBGLMENII-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.59
Rot. Bonds3

About ethyl 4-nitro-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate

ethyl 4-nitro-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate (PubChem CID 138965652) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is ethyl 4-nitro-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-nitro-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate
PubChem CID138965652
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Nameethyl 4-nitro-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate
SMILESCCOC(=O)C1([N+](=O)[O-])C(=O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C14H19NO5/c1-2-20-13(17)14(15(18)19)11-6-8-3-9(7-11)5-10(4-8)12(14)16/h8-11H,2-7H2,1H3
InChIKeyOEPRIPBGLMENII-UHFFFAOYSA-N
XLogP1.59
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

ethyl (1S,4S,8R)-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate
CID 95735382
ethyl 2-(methylamino)adamantane-2-carboxylate
CID 62778952
ethyl 2-(cyclopropylamino)adamantane-2-carboxylate
CID 62780818
ethyl 2-(cyclopentylamino)adamantane-2-carboxylate
CID 62772538
ethyl 2-(prop-2-enylamino)adamantane-2-carboxylate
CID 62773313
cis-ethyl (1S,2R)-2-(dimethylcarbamoyl)-1-nitrocyclopropane-1-carboxylate
CID 102578477
adamantane;ethyl 2-methylprop-2-enoate
CID 175529705
ethyl N-(2-adamantylideneamino)carbamate
CID 3762136
dimethyl (1S,3R,5R,7S)-3,7-dinitro-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 98454072
diethyl adamantane-1,2-dicarboxylate
CID 68742806
4-O-(2-adamantylideneamino) 1-O-ethyl butanedioate
CID 3280443
ethyl 4-(2-adamantylidene)but-2-enoate
CID 123602832

Frequently Asked Questions

What is the IUPAC name of ethyl 4-nitro-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate?
The IUPAC name of ethyl 4-nitro-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate (CID 138965652) is ethyl 4-nitro-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate.
What is the SMILES notation for ethyl 4-nitro-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate?
The canonical SMILES for ethyl 4-nitro-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate is CCOC(=O)C1([N+](=O)[O-])C(=O)C2CC3CC(C2)CC1C3.
What is the InChIKey of ethyl 4-nitro-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate?
The InChIKey is OEPRIPBGLMENII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-2-20-13(17)14(15(18)19)11-6-8-3-9(7-11)5-10(4-8)12(14)16/h8-11H,2-7H2,1H3.
What are the key properties of ethyl 4-nitro-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate?
ethyl 4-nitro-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate has a molecular weight of 281.31 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-nitro-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate is sourced from PubChem (CID 138965652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).