methyl (2E)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxobutanoate

C16H13NO6 — CID 6510411

IUPACmethyl (2E)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxobutanoate
SMILESCOC(=O)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(C)=O
InChIInChI=1S/C16H13NO6/c1-10(18)14(16(19)22-2)9-13-6-7-15(23-13)11-4-3-5-12(8-11)17(20)21/h3-9H,1-2H3/b14-9+
InChIKeyJKKQVBDHYSROCQ-NTEUORMPSA-N
MW315.28 g/mol
LogP3.00
Rot. Bonds5

About methyl (2E)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxobutanoate

methyl (2E)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxobutanoate (PubChem CID 6510411) has the molecular formula C16H13NO6 and a molecular weight of 315.28 g/mol. Its IUPAC name is methyl (2E)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxobutanoate
PubChem CID6510411
Molecular FormulaC16H13NO6
Molecular Weight315.28 g/mol
Exact Mass315.07
IUPAC Namemethyl (2E)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxobutanoate
SMILESCOC(=O)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(C)=O
InChIInChI=1S/C16H13NO6/c1-10(18)14(16(19)22-2)9-13-6-7-15(23-13)11-4-3-5-12(8-11)17(20)21/h3-9H,1-2H3/b14-9+
InChIKeyJKKQVBDHYSROCQ-NTEUORMPSA-N
XLogP3.00
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxobutanoate?
The IUPAC name of methyl (2E)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxobutanoate (CID 6510411) is methyl (2E)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxobutanoate.
What is the SMILES notation for methyl (2E)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxobutanoate?
The canonical SMILES for methyl (2E)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxobutanoate is COC(=O)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(C)=O.
What is the InChIKey of methyl (2E)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxobutanoate?
The InChIKey is JKKQVBDHYSROCQ-NTEUORMPSA-N. The full InChI is InChI=1S/C16H13NO6/c1-10(18)14(16(19)22-2)9-13-6-7-15(23-13)11-4-3-5-12(8-11)17(20)21/h3-9H,1-2H3/b14-9+.
What are the key properties of methyl (2E)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxobutanoate?
methyl (2E)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxobutanoate has a molecular weight of 315.28 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxobutanoate is sourced from PubChem (CID 6510411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).