[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate

C14H16N2O5 — CID 8759430

IUPAC[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)Nc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O5/c1-9(2)7-13(18)21-8-12(17)15-14-10(3)5-4-6-11(14)16(19)20/h4-7H,8H2,1-3H3,(H,15,17)
InChIKeySWAZJRXPFPWCHL-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.35
Rot. Bonds5

About [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate

[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate (PubChem CID 8759430) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate
PubChem CID8759430
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)Nc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O5/c1-9(2)7-13(18)21-8-12(17)15-14-10(3)5-4-6-11(14)16(19)20/h4-7H,8H2,1-3H3,(H,15,17)
InChIKeySWAZJRXPFPWCHL-UHFFFAOYSA-N
XLogP2.35
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

trans-[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7776755
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7863902
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7837798
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7811082
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7509067
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 16958435
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916295
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 29344423
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 18287617
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666196
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 7196168
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methylbut-2-enoate
CID 9290835

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate?
The IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate (CID 8759430) is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate.
What is the SMILES notation for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate?
The canonical SMILES for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate is CC(C)=CC(=O)OCC(=O)Nc1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate?
The InChIKey is SWAZJRXPFPWCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-9(2)7-13(18)21-8-12(17)15-14-10(3)5-4-6-11(14)16(19)20/h4-7H,8H2,1-3H3,(H,15,17).
What are the key properties of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate?
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate has a molecular weight of 292.29 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate is sourced from PubChem (CID 8759430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).