ethyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate

C13H16N2O5 — CID 2904808

IUPACethyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H16N2O5/c1-3-20-13(17)7-6-12(16)14-11-5-4-10(15(18)19)8-9(11)2/h4-5,8H,3,6-7H2,1-2H3,(H,14,16)
InChIKeyAWGPZWOTFJEJAN-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.19
Rot. Bonds6

About ethyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate

ethyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate (PubChem CID 2904808) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is ethyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
PubChem CID2904808
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Nameethyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H16N2O5/c1-3-20-13(17)7-6-12(16)14-11-5-4-10(15(18)19)8-9(11)2/h4-5,8H,3,6-7H2,1-2H3,(H,14,16)
InChIKeyAWGPZWOTFJEJAN-UHFFFAOYSA-N
XLogP2.19
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.19
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate?
The IUPAC name of ethyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate (CID 2904808) is ethyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of ethyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate?
The InChIKey is AWGPZWOTFJEJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-3-20-13(17)7-6-12(16)14-11-5-4-10(15(18)19)8-9(11)2/h4-5,8H,3,6-7H2,1-2H3,(H,14,16).
What are the key properties of ethyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate?
ethyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate has a molecular weight of 280.28 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate is sourced from PubChem (CID 2904808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).