methyl 2-(4-nitrophenyl)-3-oxobutanoate

C11H11NO5 — CID 70847712

IUPACmethyl 2-(4-nitrophenyl)-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO5/c1-7(13)10(11(14)17-2)8-3-5-9(6-4-8)12(15)16/h3-6,10H,1-2H3
InChIKeyOIBZPKIZWLDUTF-UHFFFAOYSA-N
MW237.21 g/mol
LogP1.44
Rot. Bonds4

About methyl 2-(4-nitrophenyl)-3-oxobutanoate

methyl 2-(4-nitrophenyl)-3-oxobutanoate (PubChem CID 70847712) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is methyl 2-(4-nitrophenyl)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-(4-nitrophenyl)-3-oxobutanoate
PubChem CID70847712
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Namemethyl 2-(4-nitrophenyl)-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO5/c1-7(13)10(11(14)17-2)8-3-5-9(6-4-8)12(15)16/h3-6,10H,1-2H3
InChIKeyOIBZPKIZWLDUTF-UHFFFAOYSA-N
XLogP1.44
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
dimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate
CID 19027104
methyl 2-[3-(methylamino)-4-nitrophenyl]-3-oxobutanoate
CID 134307322
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate
CID 129386294
methyl 2-(N-methyl-4-nitroanilino)-3-oxobutanoate
CID 10880011
methyl 2-[(4-nitrobenzoyl)amino]-3-oxobutanoate
CID 44557871
1-chloro-1-(4-nitrophenyl)propan-2-one
CID 13381943
dimethyl 2-(4-nitroanilino)propanedioate
CID 71335725
3-(4-aminophenyl)-4-(4-nitrophenyl)hexane-2,5-dione
CID 91547791
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
dimethyl 2-(2,4-dinitrophenyl)propanedioate
CID 3744583

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-nitrophenyl)-3-oxobutanoate?
The IUPAC name of methyl 2-(4-nitrophenyl)-3-oxobutanoate (CID 70847712) is methyl 2-(4-nitrophenyl)-3-oxobutanoate.
What is the SMILES notation for methyl 2-(4-nitrophenyl)-3-oxobutanoate?
The canonical SMILES for methyl 2-(4-nitrophenyl)-3-oxobutanoate is COC(=O)C(C(C)=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-(4-nitrophenyl)-3-oxobutanoate?
The InChIKey is OIBZPKIZWLDUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c1-7(13)10(11(14)17-2)8-3-5-9(6-4-8)12(15)16/h3-6,10H,1-2H3.
What are the key properties of methyl 2-(4-nitrophenyl)-3-oxobutanoate?
methyl 2-(4-nitrophenyl)-3-oxobutanoate has a molecular weight of 237.21 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-nitrophenyl)-3-oxobutanoate is sourced from PubChem (CID 70847712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).