methyl 2-(N-methyl-4-nitroanilino)-3-oxobutanoate

C12H14N2O5 — CID 10880011

IUPACmethyl 2-(N-methyl-4-nitroanilino)-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)N(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O5/c1-8(15)11(12(16)19-3)13(2)9-4-6-10(7-5-9)14(17)18/h4-7,11H,1-3H3
InChIKeyPBJIFURPZVBAHV-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.16
Rot. Bonds5

About methyl 2-(N-methyl-4-nitroanilino)-3-oxobutanoate

methyl 2-(N-methyl-4-nitroanilino)-3-oxobutanoate (PubChem CID 10880011) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is methyl 2-(N-methyl-4-nitroanilino)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-(N-methyl-4-nitroanilino)-3-oxobutanoate
PubChem CID10880011
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Namemethyl 2-(N-methyl-4-nitroanilino)-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)N(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O5/c1-8(15)11(12(16)19-3)13(2)9-4-6-10(7-5-9)14(17)18/h4-7,11H,1-3H3
InChIKeyPBJIFURPZVBAHV-UHFFFAOYSA-N
XLogP1.16
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

methyl 2-(4-nitrophenyl)-3-oxobutanoate
CID 70847712
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate
CID 129386294
methyl 2-[(4-nitrobenzoyl)amino]-3-oxobutanoate
CID 44557871
methyl 4-[methyl-[4-[methyl-[4-[methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
CID 132533381
dimethyl 2-(4-nitroanilino)propanedioate
CID 71335725
N-(1-methoxyethyl)-N-(4-nitrophenyl)acetamide
CID 121221118
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
(2S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)butanamide
CID 61148819
dimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate
CID 19027104
(2S,3S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)pentanamide
CID 61148730
2-(N-methyl-4-nitroanilino)ethyl acetate
CID 91724161

Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-methyl-4-nitroanilino)-3-oxobutanoate?
The IUPAC name of methyl 2-(N-methyl-4-nitroanilino)-3-oxobutanoate (CID 10880011) is methyl 2-(N-methyl-4-nitroanilino)-3-oxobutanoate.
What is the SMILES notation for methyl 2-(N-methyl-4-nitroanilino)-3-oxobutanoate?
The canonical SMILES for methyl 2-(N-methyl-4-nitroanilino)-3-oxobutanoate is COC(=O)C(C(C)=O)N(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-(N-methyl-4-nitroanilino)-3-oxobutanoate?
The InChIKey is PBJIFURPZVBAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-8(15)11(12(16)19-3)13(2)9-4-6-10(7-5-9)14(17)18/h4-7,11H,1-3H3.
What are the key properties of methyl 2-(N-methyl-4-nitroanilino)-3-oxobutanoate?
methyl 2-(N-methyl-4-nitroanilino)-3-oxobutanoate has a molecular weight of 266.25 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-methyl-4-nitroanilino)-3-oxobutanoate is sourced from PubChem (CID 10880011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).