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

C12H14N2O5 — CID 2844064

IUPACmethyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C12H14N2O5/c1-8-7-9(14(17)18)3-4-10(8)13-11(15)5-6-12(16)19-2/h3-4,7H,5-6H2,1-2H3,(H,13,15)
InChIKeyHTFVBAOITGEFIZ-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.79
Rot. Bonds5

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

methyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate (PubChem CID 2844064) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is methyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
PubChem CID2844064
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Namemethyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C12H14N2O5/c1-8-7-9(14(17)18)3-4-10(8)13-11(15)5-6-12(16)19-2/h3-4,7H,5-6H2,1-2H3,(H,13,15)
InChIKeyHTFVBAOITGEFIZ-UHFFFAOYSA-N
XLogP1.79
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.79
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

methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781631
3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697
benzhydryl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
CID 2940631
5-amino-4-methyl-N-(2-methyl-4-nitrophenyl)pentanamide
CID 82011572
(3-nitrophenyl)methyl 4-(2,4-dimethylanilino)-4-oxobutanoate
CID 3622585
2-(2-methyl-4-nitrophenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 19237188
methyl 4-(4-iodo-2-methylanilino)-4-oxobutanoate
CID 683994
1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 18085476
ethyl 2-[(2-methyl-4-nitrophenyl)carbamoylamino]acetate
CID 60638880
(3-nitrophenyl)methyl 4-(2-methylanilino)-4-oxobutanoate
CID 3905200
methyl 3-(2-methyl-5-nitroanilino)propanoate
CID 62588646
3-(3-chlorophenyl)-N-(2-methyl-4-nitrophenyl)propanamide
CID 19237296

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate?
The IUPAC name of methyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate (CID 2844064) is methyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate?
The canonical SMILES for methyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate is COC(=O)CCC(=O)Nc1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of methyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate?
The InChIKey is HTFVBAOITGEFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-8-7-9(14(17)18)3-4-10(8)13-11(15)5-6-12(16)19-2/h3-4,7H,5-6H2,1-2H3,(H,13,15).
What are the key properties of methyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate?
methyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate has a molecular weight of 266.25 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate is sourced from PubChem (CID 2844064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).