[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate

C19H19N3O6 — CID 24980338

IUPAC[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1CC2CCCC(C1)C2=O
InChIInChI=1S/C19H19N3O6/c20-9-14-8-15(22(26)27)4-5-16(14)21-17(23)10-28-19(25)13-6-11-2-1-3-12(7-13)18(11)24/h4-5,8,11-13H,1-3,6-7,10H2,(H,21,23)
InChIKeyXCNNIWCCZOGJGH-UHFFFAOYSA-N
MW385.38 g/mol
LogP2.34
Rot. Bonds5

About [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate

[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 24980338) has the molecular formula C19H19N3O6 and a molecular weight of 385.38 g/mol. Its IUPAC name is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID24980338
Molecular FormulaC19H19N3O6
Molecular Weight385.38 g/mol
Exact Mass385.13
IUPAC Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1CC2CCCC(C1)C2=O
InChIInChI=1S/C19H19N3O6/c20-9-14-8-15(22(26)27)4-5-16(14)21-17(23)10-28-19(25)13-6-11-2-1-3-12(7-13)18(11)24/h4-5,8,11-13H,1-3,6-7,10H2,(H,21,23)
InChIKeyXCNNIWCCZOGJGH-UHFFFAOYSA-N
XLogP2.34
TPSA139.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-cyano-4-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 24980338) is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate is N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1CC2CCCC(C1)C2=O.
What is the InChIKey of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is XCNNIWCCZOGJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6/c20-9-14-8-15(22(26)27)4-5-16(14)21-17(23)10-28-19(25)13-6-11-2-1-3-12(7-13)18(11)24/h4-5,8,11-13H,1-3,6-7,10H2,(H,21,23).
What are the key properties of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 385.38 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 24980338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).