methyl 2-[3-(methylamino)-4-nitrophenyl]-3-oxobutanoate

C12H14N2O5 — CID 134307322

IUPACmethyl 2-[3-(methylamino)-4-nitrophenyl]-3-oxobutanoate
SMILESCNc1cc(C(C(C)=O)C(=O)OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O5/c1-7(15)11(12(16)19-3)8-4-5-10(14(17)18)9(6-8)13-2/h4-6,11,13H,1-3H3
InChIKeyMEMFEJSCMLOHHG-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.48
Rot. Bonds5

About methyl 2-[3-(methylamino)-4-nitrophenyl]-3-oxobutanoate

methyl 2-[3-(methylamino)-4-nitrophenyl]-3-oxobutanoate (PubChem CID 134307322) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is methyl 2-[3-(methylamino)-4-nitrophenyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[3-(methylamino)-4-nitrophenyl]-3-oxobutanoate
PubChem CID134307322
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Namemethyl 2-[3-(methylamino)-4-nitrophenyl]-3-oxobutanoate
SMILESCNc1cc(C(C(C)=O)C(=O)OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O5/c1-7(15)11(12(16)19-3)8-4-5-10(14(17)18)9(6-8)13-2/h4-6,11,13H,1-3H3
InChIKeyMEMFEJSCMLOHHG-UHFFFAOYSA-N
XLogP1.48
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.48
H-Bond Donors ≤ 51
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-(3-bromo-4-nitrophenyl)propanedioate
CID 59771304
2-[2-hydroxy-1-[3-(methylamino)-4-nitrophenyl]ethyl]sulfanyl-2-[3-(methylamino)-4-nitrophenyl]ethanol
CID 54436252
1-O-ethyl 3-O-methyl 2-(3-methoxy-4-nitrophenyl)propanedioate
CID 168846436
3-N-methyl-4-nitrobenzene-1,3-diamine
CID 54558907
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
methyl 2-(3-acetyl-4-nitrophenyl)propanoate
CID 57255171
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
methyl 2-(3-methoxy-4-nitrophenyl)propanoate
CID 119092971
dimethyl 2-(2,4-dinitrophenyl)propanedioate
CID 3744583
N-(1-amino-1-oxopropan-2-yl)-3-(methylamino)-4-nitrobenzamide
CID 62681035
methyl 3-(3-amino-4-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864446

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(methylamino)-4-nitrophenyl]-3-oxobutanoate?
The IUPAC name of methyl 2-[3-(methylamino)-4-nitrophenyl]-3-oxobutanoate (CID 134307322) is methyl 2-[3-(methylamino)-4-nitrophenyl]-3-oxobutanoate.
What is the SMILES notation for methyl 2-[3-(methylamino)-4-nitrophenyl]-3-oxobutanoate?
The canonical SMILES for methyl 2-[3-(methylamino)-4-nitrophenyl]-3-oxobutanoate is CNc1cc(C(C(C)=O)C(=O)OC)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[3-(methylamino)-4-nitrophenyl]-3-oxobutanoate?
The InChIKey is MEMFEJSCMLOHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-7(15)11(12(16)19-3)8-4-5-10(14(17)18)9(6-8)13-2/h4-6,11,13H,1-3H3.
What are the key properties of methyl 2-[3-(methylamino)-4-nitrophenyl]-3-oxobutanoate?
methyl 2-[3-(methylamino)-4-nitrophenyl]-3-oxobutanoate has a molecular weight of 266.25 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(methylamino)-4-nitrophenyl]-3-oxobutanoate is sourced from PubChem (CID 134307322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).