[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate

C16H15NO6 — CID 9454883

IUPAC[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
SMILESCc1ccc(C)c(C(=O)[C@H](C)OC(=O)c2ccc([N+](=O)[O-])o2)c1
InChIInChI=1S/C16H15NO6/c1-9-4-5-10(2)12(8-9)15(18)11(3)22-16(19)13-6-7-14(23-13)17(20)21/h4-8,11H,1-3H3/t11-/m0/s1
InChIKeyVPJFAIOKHHEXCA-NSHDSACASA-N
MW317.30 g/mol
LogP3.23
Rot. Bonds5

About [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate

[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate (PubChem CID 9454883) has the molecular formula C16H15NO6 and a molecular weight of 317.30 g/mol. Its IUPAC name is [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
PubChem CID9454883
Molecular FormulaC16H15NO6
Molecular Weight317.30 g/mol
Exact Mass317.09
IUPAC Name[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
SMILESCc1ccc(C)c(C(=O)[C@H](C)OC(=O)c2ccc([N+](=O)[O-])o2)c1
InChIInChI=1S/C16H15NO6/c1-9-4-5-10(2)12(8-9)15(18)11(3)22-16(19)13-6-7-14(23-13)17(20)21/h4-8,11H,1-3H3/t11-/m0/s1
InChIKeyVPJFAIOKHHEXCA-NSHDSACASA-N
XLogP3.23
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.23
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

[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454886
(2,4-dimethylphenyl) 5-nitrofuran-2-carboxylate
CID 47097436
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454840
butan-2-yl 5-nitrofuran-2-carboxylate
CID 5176362
methyl 2,4-dimethyl-5-[(2R)-2-(5-nitrofuran-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 9454944
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7650727
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9388852
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 23824731
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454872
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454906
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 2619840
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 2637595

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate (CID 9454883) is [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate is Cc1ccc(C)c(C(=O)[C@H](C)OC(=O)c2ccc([N+](=O)[O-])o2)c1.
What is the InChIKey of [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
The InChIKey is VPJFAIOKHHEXCA-NSHDSACASA-N. The full InChI is InChI=1S/C16H15NO6/c1-9-4-5-10(2)12(8-9)15(18)11(3)22-16(19)13-6-7-14(23-13)17(20)21/h4-8,11H,1-3H3/t11-/m0/s1.
What are the key properties of [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate has a molecular weight of 317.30 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 9454883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).