[1-(3-nitroanilino)-1-oxopropan-2-yl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate

C19H22N2O6 — CID 3975552

IUPAC[1-(3-nitroanilino)-1-oxopropan-2-yl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(OC(=O)C1CC2CCCC(C1)C2=O)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H22N2O6/c1-11(18(23)20-15-6-3-7-16(10-15)21(25)26)27-19(24)14-8-12-4-2-5-13(9-14)17(12)22/h3,6-7,10-14H,2,4-5,8-9H2,1H3,(H,20,23)
InChIKeySPJWEGXSEYKINW-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.86
Rot. Bonds5

About [1-(3-nitroanilino)-1-oxopropan-2-yl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate

[1-(3-nitroanilino)-1-oxopropan-2-yl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 3975552) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is [1-(3-nitroanilino)-1-oxopropan-2-yl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID3975552
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(OC(=O)C1CC2CCCC(C1)C2=O)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H22N2O6/c1-11(18(23)20-15-6-3-7-16(10-15)21(25)26)27-19(24)14-8-12-4-2-5-13(9-14)17(12)22/h3,6-7,10-14H,2,4-5,8-9H2,1H3,(H,20,23)
InChIKeySPJWEGXSEYKINW-UHFFFAOYSA-N
XLogP2.86
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.86
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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Related Compounds

[2-(3-Fluoroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 16304554
(2-Anilino-2-oxoethyl) 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 16304613
[2-(2-Fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 4187819
[2-(4-Nitroanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 4207089
[2-(2-Fluoro-5-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2436526
[2-(2,3-Dimethyl-6-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 16958434
[1-(3-Nitroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
CID 4087340
[2-(4-Methyl-2-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 16272724
[2-(2-Methylanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 16298681
[2-(2-Fluoro-5-nitroanilino)-2-oxoethyl] 3-phenylpropanoate
CID 2121547
[2-(2-Cyano-4-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 24980338
[2-(5-Fluoro-2-methylanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 42898212

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 3975552) is [1-(3-nitroanilino)-1-oxopropan-2-yl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [1-(3-nitroanilino)-1-oxopropan-2-yl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [1-(3-nitroanilino)-1-oxopropan-2-yl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate is CC(OC(=O)C1CC2CCCC(C1)C2=O)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [1-(3-nitroanilino)-1-oxopropan-2-yl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is SPJWEGXSEYKINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-11(18(23)20-15-6-3-7-16(10-15)21(25)26)27-19(24)14-8-12-4-2-5-13(9-14)17(12)22/h3,6-7,10-14H,2,4-5,8-9H2,1H3,(H,20,23).
What are the key properties of [1-(3-nitroanilino)-1-oxopropan-2-yl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[1-(3-nitroanilino)-1-oxopropan-2-yl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 374.39 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitroanilino)-1-oxopropan-2-yl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 3975552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).