[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate

C21H26N2O5 — CID 4201775

IUPAC[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate
SMILESCc1cc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])cc1C
InChIInChI=1S/C21H26N2O5/c1-12-3-17(18(23(26)27)4-13(12)2)22-19(24)11-28-20(25)21-8-14-5-15(9-21)7-16(6-14)10-21/h3-4,14-16H,5-11H2,1-2H3,(H,22,24)
InChIKeyAOFZHZSNZFMHLP-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.91
Rot. Bonds5

About [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate

[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 4201775) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate
PubChem CID4201775
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate
SMILESCc1cc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])cc1C
InChIInChI=1S/C21H26N2O5/c1-12-3-17(18(23(26)27)4-13(12)2)22-19(24)11-28-20(25)21-8-14-5-15(9-21)7-16(6-14)10-21/h3-4,14-16H,5-11H2,1-2H3,(H,22,24)
InChIKeyAOFZHZSNZFMHLP-UHFFFAOYSA-N
XLogP3.91
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate
CID 55328166
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] butanoate
CID 7796981
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate
CID 3930220
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate
CID 7811577
2-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethoxy]acetic acid
CID 60708232
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7458807
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 4856935
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 8647917
[2-(3-methylanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4828855
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8924023
[2-(4-acetamidoanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4877219
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238653

Frequently Asked Questions

What is the IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate (CID 4201775) is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate is Cc1cc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])cc1C.
What is the InChIKey of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is AOFZHZSNZFMHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-12-3-17(18(23(26)27)4-13(12)2)22-19(24)11-28-20(25)21-8-14-5-15(9-21)7-16(6-14)10-21/h3-4,14-16H,5-11H2,1-2H3,(H,22,24).
What are the key properties of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate?
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 386.45 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 4201775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).