methyl 2-methyl-4-nitro-5-oxo-3-phenylpent-4-enoate

C13H13NO5 — CID 150594912

IUPACmethyl 2-methyl-4-nitro-5-oxo-3-phenylpent-4-enoate
SMILESCOC(=O)C(C)C(C(=C=O)[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H13NO5/c1-9(13(16)19-2)12(11(8-15)14(17)18)10-6-4-3-5-7-10/h3-7,9,12H,1-2H3
InChIKeyIQQJEGIMLLPULP-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.57
Rot. Bonds5

About methyl 2-methyl-4-nitro-5-oxo-3-phenylpent-4-enoate

methyl 2-methyl-4-nitro-5-oxo-3-phenylpent-4-enoate (PubChem CID 150594912) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is methyl 2-methyl-4-nitro-5-oxo-3-phenylpent-4-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-nitro-5-oxo-3-phenylpent-4-enoate
PubChem CID150594912
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Namemethyl 2-methyl-4-nitro-5-oxo-3-phenylpent-4-enoate
SMILESCOC(=O)C(C)C(C(=C=O)[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H13NO5/c1-9(13(16)19-2)12(11(8-15)14(17)18)10-6-4-3-5-7-10/h3-7,9,12H,1-2H3
InChIKeyIQQJEGIMLLPULP-UHFFFAOYSA-N
XLogP1.57
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', '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-methyl-3,3-diphenylpropanoate
CID 14089584
methyl 3-methyl-4-oxo-2-phenylpentanoate
CID 101419627
ethane;methyl 2-methyl-3-phenylbutanoate
CID 161408482
methyl 3-iodo-2,3-diphenylpropanoate
CID 10451510
methyl (2S,3R)-3-fluoro-2-methyl-3-phenylpropanoate
CID 12617133
methyl (2S,3S)-3-fluoro-2-methyl-3-phenylpropanoate
CID 23234221
dimethyl 2-acetyl-3-phenylbutanedioate
CID 67244265
methyl 2-acetyl-3-phenylbutanoate
CID 12561390
dimethyl 2-[nitrooxy(phenyl)methyl]propanedioate
CID 177494574
methyl (2R,3R)-2-methyl-3-[[(2R)-2-phenylpropanoyl]sulfamoyl]butanoate
CID 100752212
methyl (2R,3S)-3-fluoro-2,3-diphenylpropanoate
CID 72723306
methyl (2R,3R)-3-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate
CID 14027268

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-nitro-5-oxo-3-phenylpent-4-enoate?
The IUPAC name of methyl 2-methyl-4-nitro-5-oxo-3-phenylpent-4-enoate (CID 150594912) is methyl 2-methyl-4-nitro-5-oxo-3-phenylpent-4-enoate.
What is the SMILES notation for methyl 2-methyl-4-nitro-5-oxo-3-phenylpent-4-enoate?
The canonical SMILES for methyl 2-methyl-4-nitro-5-oxo-3-phenylpent-4-enoate is COC(=O)C(C)C(C(=C=O)[N+](=O)[O-])c1ccccc1.
What is the InChIKey of methyl 2-methyl-4-nitro-5-oxo-3-phenylpent-4-enoate?
The InChIKey is IQQJEGIMLLPULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c1-9(13(16)19-2)12(11(8-15)14(17)18)10-6-4-3-5-7-10/h3-7,9,12H,1-2H3.
What are the key properties of methyl 2-methyl-4-nitro-5-oxo-3-phenylpent-4-enoate?
methyl 2-methyl-4-nitro-5-oxo-3-phenylpent-4-enoate has a molecular weight of 263.25 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-nitro-5-oxo-3-phenylpent-4-enoate is sourced from PubChem (CID 150594912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).