methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate

C12H11NO5 — CID 2259865

IUPACmethyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
SMILESCOC(=O)/C(=C/c1ccccc1[N+](=O)[O-])C(C)=O
InChIInChI=1S/C12H11NO5/c1-8(14)10(12(15)18-2)7-9-5-3-4-6-11(9)13(16)17/h3-7H,1-2H3/b10-7+
InChIKeyAPKKCRAKPMSAEI-JXMROGBWSA-N
MW249.22 g/mol
LogP1.74
Rot. Bonds4

About methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate

methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate (PubChem CID 2259865) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
PubChem CID2259865
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Namemethyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
SMILESCOC(=O)/C(=C/c1ccccc1[N+](=O)[O-])C(C)=O
InChIInChI=1S/C12H11NO5/c1-8(14)10(12(15)18-2)7-9-5-3-4-6-11(9)13(16)17/h3-7H,1-2H3/b10-7+
InChIKeyAPKKCRAKPMSAEI-JXMROGBWSA-N
XLogP1.74
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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

3-[(2-nitrophenyl)methylidene]pentane-2,4-dione
CID 5077888
methyl (Z)-2-hydroxy-3-(2-nitrophenyl)prop-2-enoate
CID 164745403
(2E)-2-[(2-nitrophenyl)methylidene]-1-phenylbutane-1,3-dione
CID 6477117
nonyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 19844787
octyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 19844785
methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-3-(2-nitrophenyl)prop-2-enyl]disulfanyl]methyl]-3-(2-nitrophenyl)prop-2-enoate
CID 24773871
methyl (2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxobutanoate
CID 70489657
methyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate
CID 54450868
dimethyl 2-[(3-hydroxy-2-nitrophenyl)methylidene]propanedioate
CID 126622202
methyl (E)-2-(3-fluorophenyl)-3-(2-nitrophenyl)prop-2-enoate
CID 10542304
2-[(2-nitrophenyl)methylidene]-3-oxopentanoic acid
CID 57160343
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate?
The IUPAC name of methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate (CID 2259865) is methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate?
The canonical SMILES for methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate is COC(=O)/C(=C/c1ccccc1[N+](=O)[O-])C(C)=O.
What is the InChIKey of methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate?
The InChIKey is APKKCRAKPMSAEI-JXMROGBWSA-N. The full InChI is InChI=1S/C12H11NO5/c1-8(14)10(12(15)18-2)7-9-5-3-4-6-11(9)13(16)17/h3-7H,1-2H3/b10-7+.
What are the key properties of methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate?
methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate has a molecular weight of 249.22 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 2259865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).