methyl 2-(3-acetyl-4-nitrophenyl)propanoate

C12H13NO5 — CID 57255171

IUPACmethyl 2-(3-acetyl-4-nitrophenyl)propanoate
SMILESCOC(=O)C(C)c1ccc([N+](=O)[O-])c(C(C)=O)c1
InChIInChI=1S/C12H13NO5/c1-7(12(15)18-3)9-4-5-11(13(16)17)10(6-9)8(2)14/h4-7H,1-3H3
InChIKeyXGOZBJVLAFDSJI-UHFFFAOYSA-N
MW251.24 g/mol
LogP2.07
Rot. Bonds4

About methyl 2-(3-acetyl-4-nitrophenyl)propanoate

methyl 2-(3-acetyl-4-nitrophenyl)propanoate (PubChem CID 57255171) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is methyl 2-(3-acetyl-4-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(3-acetyl-4-nitrophenyl)propanoate
PubChem CID57255171
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Namemethyl 2-(3-acetyl-4-nitrophenyl)propanoate
SMILESCOC(=O)C(C)c1ccc([N+](=O)[O-])c(C(C)=O)c1
InChIInChI=1S/C12H13NO5/c1-7(12(15)18-3)9-4-5-11(13(16)17)10(6-9)8(2)14/h4-7H,1-3H3
InChIKeyXGOZBJVLAFDSJI-UHFFFAOYSA-N
XLogP2.07
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 52.07
H-Bond Donors ≤ 50
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 2-(3-methoxy-4-nitrophenyl)propanoate
CID 119092971
methyl (2R)-2-[4-nitro-3-(trifluoromethyl)phenyl]propanoate
CID 124507305
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
methyl (2S)-2-(2,4-dinitrophenyl)propanoate
CID 57415967
ethyl 2-(3-cyano-4-nitrophenyl)propanoate
CID 121011293
dimethyl 2-(3-bromo-4-nitrophenyl)propanedioate
CID 59771304
methyl (2R)-2-(7-nitro-9H-fluoren-2-yl)propanoate
CID 129387495
3-(3-fluoro-4-nitrophenyl)butan-2-one
CID 70847643
1-[5-[2-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone
CID 112754463
1-[5-(2-methoxyphenyl)sulfanyl-2-nitrophenyl]ethanone
CID 104613928
methyl 2-[3-(methylamino)-4-nitrophenyl]-3-oxobutanoate
CID 134307322
1-O-ethyl 3-O-methyl 2-(3-methoxy-4-nitrophenyl)propanedioate
CID 168846436

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-acetyl-4-nitrophenyl)propanoate?
The IUPAC name of methyl 2-(3-acetyl-4-nitrophenyl)propanoate (CID 57255171) is methyl 2-(3-acetyl-4-nitrophenyl)propanoate.
What is the SMILES notation for methyl 2-(3-acetyl-4-nitrophenyl)propanoate?
The canonical SMILES for methyl 2-(3-acetyl-4-nitrophenyl)propanoate is COC(=O)C(C)c1ccc([N+](=O)[O-])c(C(C)=O)c1.
What is the InChIKey of methyl 2-(3-acetyl-4-nitrophenyl)propanoate?
The InChIKey is XGOZBJVLAFDSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-7(12(15)18-3)9-4-5-11(13(16)17)10(6-9)8(2)14/h4-7H,1-3H3.
What are the key properties of methyl 2-(3-acetyl-4-nitrophenyl)propanoate?
methyl 2-(3-acetyl-4-nitrophenyl)propanoate has a molecular weight of 251.24 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-acetyl-4-nitrophenyl)propanoate is sourced from PubChem (CID 57255171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).