1-(2,5-dimethylfuran-3-yl)-3-(4-nitrophenyl)propane-1,3-dione

C15H13NO5 — CID 43321283

IUPAC1-(2,5-dimethylfuran-3-yl)-3-(4-nitrophenyl)propane-1,3-dione
SMILESCc1cc(C(=O)CC(=O)c2ccc([N+](=O)[O-])cc2)c(C)o1
InChIInChI=1S/C15H13NO5/c1-9-7-13(10(2)21-9)15(18)8-14(17)11-3-5-12(6-4-11)16(19)20/h3-7H,8H2,1-2H3
InChIKeyXSEIWOUXCZMHBK-UHFFFAOYSA-N
MW287.27 g/mol
LogP3.26
Rot. Bonds5

About 1-(2,5-dimethylfuran-3-yl)-3-(4-nitrophenyl)propane-1,3-dione

1-(2,5-dimethylfuran-3-yl)-3-(4-nitrophenyl)propane-1,3-dione (PubChem CID 43321283) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 1-(2,5-dimethylfuran-3-yl)-3-(4-nitrophenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(2,5-dimethylfuran-3-yl)-3-(4-nitrophenyl)propane-1,3-dione
PubChem CID43321283
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name1-(2,5-dimethylfuran-3-yl)-3-(4-nitrophenyl)propane-1,3-dione
SMILESCc1cc(C(=O)CC(=O)c2ccc([N+](=O)[O-])cc2)c(C)o1
InChIInChI=1S/C15H13NO5/c1-9-7-13(10(2)21-9)15(18)8-14(17)11-3-5-12(6-4-11)16(19)20/h3-7H,8H2,1-2H3
InChIKeyXSEIWOUXCZMHBK-UHFFFAOYSA-N
XLogP3.26
TPSA90.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

1-(2-hydroxy-5-methylphenyl)-3-(4-nitrophenyl)propane-1,3-dione
CID 10566042
1-(3-bromo-4-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione
CID 62913901
1-(2-hydroxy-3-nitrophenyl)-3-(4-nitrophenyl)propane-1,3-dione
CID 10449289
N'-(2-methoxy-5-nitrobenzoyl)-2,5-dimethylfuran-3-carbohydrazide
CID 9277093
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 7419100
2,5-dimethyl-N'-[2-(2-nitrophenyl)acetyl]furan-3-carbohydrazide
CID 4808584
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 7419536
[2-(4-nitrophenyl)-2-oxoethyl]carbamic acid
CID 151942284
(2,5-dimethylfuran-3-yl)-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]methanone
CID 55848991
1'-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 6616065
4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione
CID 11065204
1-(5-bromo-2-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione
CID 82967731

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylfuran-3-yl)-3-(4-nitrophenyl)propane-1,3-dione?
The IUPAC name of 1-(2,5-dimethylfuran-3-yl)-3-(4-nitrophenyl)propane-1,3-dione (CID 43321283) is 1-(2,5-dimethylfuran-3-yl)-3-(4-nitrophenyl)propane-1,3-dione.
What is the SMILES notation for 1-(2,5-dimethylfuran-3-yl)-3-(4-nitrophenyl)propane-1,3-dione?
The canonical SMILES for 1-(2,5-dimethylfuran-3-yl)-3-(4-nitrophenyl)propane-1,3-dione is Cc1cc(C(=O)CC(=O)c2ccc([N+](=O)[O-])cc2)c(C)o1.
What is the InChIKey of 1-(2,5-dimethylfuran-3-yl)-3-(4-nitrophenyl)propane-1,3-dione?
The InChIKey is XSEIWOUXCZMHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-9-7-13(10(2)21-9)15(18)8-14(17)11-3-5-12(6-4-11)16(19)20/h3-7H,8H2,1-2H3.
What are the key properties of 1-(2,5-dimethylfuran-3-yl)-3-(4-nitrophenyl)propane-1,3-dione?
1-(2,5-dimethylfuran-3-yl)-3-(4-nitrophenyl)propane-1,3-dione has a molecular weight of 287.27 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylfuran-3-yl)-3-(4-nitrophenyl)propane-1,3-dione is sourced from PubChem (CID 43321283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).