3-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pentane-2,4-dione

C16H13NO5 — CID 2302869

IUPAC3-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pentane-2,4-dione
SMILESCC(=O)C(=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(C)=O
InChIInChI=1S/C16H13NO5/c1-10(18)15(11(2)19)9-14-6-7-16(22-14)12-4-3-5-13(8-12)17(20)21/h3-9H,1-2H3
InChIKeyAEDIFGFZVMYSMK-UHFFFAOYSA-N
MW299.28 g/mol
LogP3.42
Rot. Bonds5

About 3-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pentane-2,4-dione

3-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pentane-2,4-dione (PubChem CID 2302869) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is 3-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pentane-2,4-dione.

Molecular Properties

Compound Name3-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pentane-2,4-dione
PubChem CID2302869
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name3-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pentane-2,4-dione
SMILESCC(=O)C(=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(C)=O
InChIInChI=1S/C16H13NO5/c1-10(18)15(11(2)19)9-14-6-7-16(22-14)12-4-3-5-13(8-12)17(20)21/h3-9H,1-2H3
InChIKeyAEDIFGFZVMYSMK-UHFFFAOYSA-N
XLogP3.42
TPSA90.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 53.42
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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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pentane-2,4-dione?
The IUPAC name of 3-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pentane-2,4-dione (CID 2302869) is 3-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pentane-2,4-dione.
What is the SMILES notation for 3-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pentane-2,4-dione?
The canonical SMILES for 3-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pentane-2,4-dione is CC(=O)C(=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(C)=O.
What is the InChIKey of 3-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pentane-2,4-dione?
The InChIKey is AEDIFGFZVMYSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5/c1-10(18)15(11(2)19)9-14-6-7-16(22-14)12-4-3-5-13(8-12)17(20)21/h3-9H,1-2H3.
What are the key properties of 3-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pentane-2,4-dione?
3-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pentane-2,4-dione has a molecular weight of 299.28 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pentane-2,4-dione is sourced from PubChem (CID 2302869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).