[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate

C20H24N2O6 — CID 16958434

IUPAC[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)C2CC3CCCC(C2)C3=O)c1C
InChIInChI=1S/C20H24N2O6/c1-11-6-7-16(22(26)27)18(12(11)2)21-17(23)10-28-20(25)15-8-13-4-3-5-14(9-15)19(13)24/h6-7,13-15H,3-5,8-10H2,1-2H3,(H,21,23)
InChIKeyQBZKHGOTLDCKQU-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.09
Rot. Bonds5

About [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate

[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 16958434) has the molecular formula C20H24N2O6 and a molecular weight of 388.42 g/mol. Its IUPAC name is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID16958434
Molecular FormulaC20H24N2O6
Molecular Weight388.42 g/mol
Exact Mass388.16
IUPAC Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)C2CC3CCCC(C2)C3=O)c1C
InChIInChI=1S/C20H24N2O6/c1-11-6-7-16(22(26)27)18(12(11)2)21-17(23)10-28-20(25)15-8-13-4-3-5-14(9-15)19(13)24/h6-7,13-15H,3-5,8-10H2,1-2H3,(H,21,23)
InChIKeyQBZKHGOTLDCKQU-UHFFFAOYSA-N
XLogP3.09
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 16958434) is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate is Cc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)C2CC3CCCC(C2)C3=O)c1C.
What is the InChIKey of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is QBZKHGOTLDCKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6/c1-11-6-7-16(22(26)27)18(12(11)2)21-17(23)10-28-20(25)15-8-13-4-3-5-14(9-15)19(13)24/h6-7,13-15H,3-5,8-10H2,1-2H3,(H,21,23).
What are the key properties of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 388.42 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 16958434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).