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

C19H22N2O6 — CID 16958435

IUPAC[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)C1CC2CCCC(C1)C2=O
InChIInChI=1S/C19H22N2O6/c1-11-4-2-7-15(21(25)26)17(11)20-16(22)10-27-19(24)14-8-12-5-3-6-13(9-14)18(12)23/h2,4,7,12-14H,3,5-6,8-10H2,1H3,(H,20,22)
InChIKeyQQICXRATKUNSSL-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.78
Rot. Bonds5

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

[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 16958435) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID16958435
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)C1CC2CCCC(C1)C2=O
InChIInChI=1S/C19H22N2O6/c1-11-4-2-7-15(21(25)26)17(11)20-16(22)10-27-19(24)14-8-12-5-3-6-13(9-14)18(12)23/h2,4,7,12-14H,3,5-6,8-10H2,1H3,(H,20,22)
InChIKeyQQICXRATKUNSSL-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
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-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 98244738
[2-(2-methylanilino)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50937619
trans-[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7776755
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524384
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 8759430
ethyl 1-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931602
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187264
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7863902
[2-(4-acetylanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187246
(1R,5S)-N-(2,6-dimethylphenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 51544633
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7458807
[2-(4-carbamoylanilino)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50937643

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 16958435) is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate is Cc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)C1CC2CCCC(C1)C2=O.
What is the InChIKey of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is QQICXRATKUNSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-11-4-2-7-15(21(25)26)17(11)20-16(22)10-27-19(24)14-8-12-5-3-6-13(9-14)18(12)23/h2,4,7,12-14H,3,5-6,8-10H2,1H3,(H,20,22).
What are the key properties of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 374.39 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 16958435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).