ethyl 3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxylate;methane;3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxylic acid;triiodovanadium

C25H34I3N2O6V — CID 163742922

IUPACethyl 3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxylate;methane;3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxylic acid;triiodovanadium
SMILESC.CCOC(=O)c1[nH]c(C)c2c1CCCCC2=O.Cc1[nH]c(C(=O)O)c2c1C(=O)CCCC2.I[V](I)I
InChIInChI=1S/C13H17NO3.C11H13NO3.CH4.3HI.V/c1-3-17-13(16)12-9-6-4-5-7-10(15)11(9)8(2)14-12;1-6-9-7(10(12-6)11(14)15)4-2-3-5-8(9)13;;;;;/h14H,3-7H2,1-2H3;12H,2-5H2,1H3,(H,14,15);1H4;3*1H;/q;;;;;;+3/p-3
InChIKeyLJIUSEVICWLDCG-UHFFFAOYSA-K
MW890.21 g/mol
LogP7.63
Rot. Bonds3

About ethyl 3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxylate;methane;3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxylic acid;triiodovanadium

ethyl 3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxylate;methane;3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxylic acid;triiodovanadium (PubChem CID 163742922) has the molecular formula C25H34I3N2O6V and a molecular weight of 890.21 g/mol. Its IUPAC name is ethyl 3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxylate;methane;3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxylic acid;triiodovanadium.

Molecular Properties

Compound Nameethyl 3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxylate;methane;3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxylic acid;triiodovanadium
PubChem CID163742922
Molecular FormulaC25H34I3N2O6V
Molecular Weight890.21 g/mol
Exact Mass889.90
IUPAC Nameethyl 3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxylate;methane;3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxylic acid;triiodovanadium
SMILESC.CCOC(=O)c1[nH]c(C)c2c1CCCCC2=O.Cc1[nH]c(C(=O)O)c2c1C(=O)CCCC2.I[V](I)I
InChIInChI=1S/C13H17NO3.C11H13NO3.CH4.3HI.V/c1-3-17-13(16)12-9-6-4-5-7-10(15)11(9)8(2)14-12;1-6-9-7(10(12-6)11(14)15)4-2-3-5-8(9)13;;;;;/h14H,3-7H2,1-2H3;12H,2-5H2,1H3,(H,14,15);1H4;3*1H;/q;;;;;;+3/p-3
InChIKeyLJIUSEVICWLDCG-UHFFFAOYSA-K
XLogP7.63
TPSA129.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.21
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl 3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxylate;methane;3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxylic acid;triiodovanadium with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxylate;methane;3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxylic acid;triiodovanadium?
The IUPAC name of ethyl 3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxylate;methane;3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxylic acid;triiodovanadium (CID 163742922) is ethyl 3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxylate;methane;3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxylic acid;triiodovanadium.
What is the SMILES notation for ethyl 3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxylate;methane;3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxylic acid;triiodovanadium?
The canonical SMILES for ethyl 3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxylate;methane;3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxylic acid;triiodovanadium is C.CCOC(=O)c1[nH]c(C)c2c1CCCCC2=O.Cc1[nH]c(C(=O)O)c2c1C(=O)CCCC2.I[V](I)I.
What is the InChIKey of ethyl 3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxylate;methane;3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxylic acid;triiodovanadium?
The InChIKey is LJIUSEVICWLDCG-UHFFFAOYSA-K. The full InChI is InChI=1S/C13H17NO3.C11H13NO3.CH4.3HI.V/c1-3-17-13(16)12-9-6-4-5-7-10(15)11(9)8(2)14-12;1-6-9-7(10(12-6)11(14)15)4-2-3-5-8(9)13;;;;;/h14H,3-7H2,1-2H3;12H,2-5H2,1H3,(H,14,15);1H4;3*1H;/q;;;;;;+3/p-3.
What are the key properties of ethyl 3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxylate;methane;3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxylic acid;triiodovanadium?
ethyl 3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxylate;methane;3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxylic acid;triiodovanadium has a molecular weight of 890.21 g/mol, XLogP of 7.63, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxylate;methane;3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxylic acid;triiodovanadium is sourced from PubChem (CID 163742922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).