[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] butanoate

C14H18N2O5 — CID 7796981

IUPAC[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)Nc1cc(C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-4-5-14(18)21-8-13(17)15-11-6-9(2)10(3)7-12(11)16(19)20/h6-7H,4-5,8H2,1-3H3,(H,15,17)
InChIKeyDCCZXOSRVZDPJP-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.49
Rot. Bonds6

About [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] butanoate

[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] butanoate (PubChem CID 7796981) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] butanoate.

Molecular Properties

Compound Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] butanoate
PubChem CID7796981
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)Nc1cc(C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-4-5-14(18)21-8-13(17)15-11-6-9(2)10(3)7-12(11)16(19)20/h6-7H,4-5,8H2,1-3H3,(H,15,17)
InChIKeyDCCZXOSRVZDPJP-UHFFFAOYSA-N
XLogP2.49
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.49
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'}

Analyze [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750973
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
CID 4969587
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8924023
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7266186
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 9326953
2-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethoxy]acetic acid
CID 60708232
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 4856935
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842445
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 8647917
[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-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7804021

Frequently Asked Questions

What is the IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] butanoate?
The IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] butanoate (CID 7796981) is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] butanoate.
What is the SMILES notation for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] butanoate?
The canonical SMILES for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] butanoate is CCCC(=O)OCC(=O)Nc1cc(C)c(C)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] butanoate?
The InChIKey is DCCZXOSRVZDPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-4-5-14(18)21-8-13(17)15-11-6-9(2)10(3)7-12(11)16(19)20/h6-7H,4-5,8H2,1-3H3,(H,15,17).
What are the key properties of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] butanoate?
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] butanoate has a molecular weight of 294.31 g/mol, XLogP of 2.49, 6 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] butanoate is sourced from PubChem (CID 7796981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).