[(1R)-2-oxocyclohexyl] 5-(4-nitrophenyl)furan-2-carboxylate

C17H15NO6 — CID 7355829

IUPAC[(1R)-2-oxocyclohexyl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESO=C(O[C@@H]1CCCCC1=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C17H15NO6/c19-13-3-1-2-4-15(13)24-17(20)16-10-9-14(23-16)11-5-7-12(8-6-11)18(21)22/h5-10,15H,1-4H2/t15-/m1/s1
InChIKeyLDBPZFDHFJOVGI-OAHLLOKOSA-N
MW329.31 g/mol
LogP3.52
Rot. Bonds4

About [(1R)-2-oxocyclohexyl] 5-(4-nitrophenyl)furan-2-carboxylate

[(1R)-2-oxocyclohexyl] 5-(4-nitrophenyl)furan-2-carboxylate (PubChem CID 7355829) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is [(1R)-2-oxocyclohexyl] 5-(4-nitrophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[(1R)-2-oxocyclohexyl] 5-(4-nitrophenyl)furan-2-carboxylate
PubChem CID7355829
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Name[(1R)-2-oxocyclohexyl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESO=C(O[C@@H]1CCCCC1=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C17H15NO6/c19-13-3-1-2-4-15(13)24-17(20)16-10-9-14(23-16)11-5-7-12(8-6-11)18(21)22/h5-10,15H,1-4H2/t15-/m1/s1
InChIKeyLDBPZFDHFJOVGI-OAHLLOKOSA-N
XLogP3.52
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-oxocyclohexyl) 5-bromofuran-2-carboxylate
CID 3625853
propan-2-yl 5-(4-nitrophenyl)furan-2-carboxylate
CID 43018407
5-(4-nitrophenyl)furan-2-carboxylate
CID 4616197
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 2501665
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691580
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691579
(4-acetylphenyl) 5-(4-nitrophenyl)furan-2-carboxylate
CID 8001265
[2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691528
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 11913589
(2-oxooxolan-3-yl) 5-(4-fluorophenyl)furan-2-carboxylate
CID 42918528
(2-oxocyclohexyl) 4,5-dimethoxy-2-nitrobenzoate
CID 3306778
[(1R)-2-oxocyclohexyl] 4-bromo-3-nitrobenzoate
CID 7726068

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxocyclohexyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The IUPAC name of [(1R)-2-oxocyclohexyl] 5-(4-nitrophenyl)furan-2-carboxylate (CID 7355829) is [(1R)-2-oxocyclohexyl] 5-(4-nitrophenyl)furan-2-carboxylate.
What is the SMILES notation for [(1R)-2-oxocyclohexyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The canonical SMILES for [(1R)-2-oxocyclohexyl] 5-(4-nitrophenyl)furan-2-carboxylate is O=C(O[C@@H]1CCCCC1=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [(1R)-2-oxocyclohexyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The InChIKey is LDBPZFDHFJOVGI-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H15NO6/c19-13-3-1-2-4-15(13)24-17(20)16-10-9-14(23-16)11-5-7-12(8-6-11)18(21)22/h5-10,15H,1-4H2/t15-/m1/s1.
What are the key properties of [(1R)-2-oxocyclohexyl] 5-(4-nitrophenyl)furan-2-carboxylate?
[(1R)-2-oxocyclohexyl] 5-(4-nitrophenyl)furan-2-carboxylate has a molecular weight of 329.31 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-oxocyclohexyl] 5-(4-nitrophenyl)furan-2-carboxylate is sourced from PubChem (CID 7355829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).