methyl 4-(3-nitroanilino)-4-oxobutanoate

C11H12N2O5 — CID 721956

IUPACmethyl 4-(3-nitroanilino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O5/c1-18-11(15)6-5-10(14)12-8-3-2-4-9(7-8)13(16)17/h2-4,7H,5-6H2,1H3,(H,12,14)
InChIKeySFPYPXJSMQYUIW-UHFFFAOYSA-N
MW252.23 g/mol
LogP1.49
Rot. Bonds5

About methyl 4-(3-nitroanilino)-4-oxobutanoate

methyl 4-(3-nitroanilino)-4-oxobutanoate (PubChem CID 721956) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is methyl 4-(3-nitroanilino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(3-nitroanilino)-4-oxobutanoate
PubChem CID721956
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Namemethyl 4-(3-nitroanilino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O5/c1-18-11(15)6-5-10(14)12-8-3-2-4-9(7-8)13(16)17/h2-4,7H,5-6H2,1H3,(H,12,14)
InChIKeySFPYPXJSMQYUIW-UHFFFAOYSA-N
XLogP1.49
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 51.49
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 methyl 4-(3-nitroanilino)-4-oxobutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-nitroanilino)-4-oxobutanoate?
The IUPAC name of methyl 4-(3-nitroanilino)-4-oxobutanoate (CID 721956) is methyl 4-(3-nitroanilino)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(3-nitroanilino)-4-oxobutanoate?
The canonical SMILES for methyl 4-(3-nitroanilino)-4-oxobutanoate is COC(=O)CCC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-(3-nitroanilino)-4-oxobutanoate?
The InChIKey is SFPYPXJSMQYUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-18-11(15)6-5-10(14)12-8-3-2-4-9(7-8)13(16)17/h2-4,7H,5-6H2,1H3,(H,12,14).
What are the key properties of methyl 4-(3-nitroanilino)-4-oxobutanoate?
methyl 4-(3-nitroanilino)-4-oxobutanoate has a molecular weight of 252.23 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-nitroanilino)-4-oxobutanoate is sourced from PubChem (CID 721956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).