[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate

C14H10ClFN2O6 — CID 2619840

IUPAC[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc([N+](=O)[O-])o1)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C14H10ClFN2O6/c1-7(13(19)17-10-3-2-8(16)6-9(10)15)23-14(20)11-4-5-12(24-11)18(21)22/h2-7H,1H3,(H,17,19)/t7-/m0/s1
InChIKeyINOKMRUPUKXYHR-ZETCQYMHSA-N
MW356.69 g/mol
LogP3.16
Rot. Bonds5

About [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate

[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate (PubChem CID 2619840) has the molecular formula C14H10ClFN2O6 and a molecular weight of 356.69 g/mol. Its IUPAC name is [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
PubChem CID2619840
Molecular FormulaC14H10ClFN2O6
Molecular Weight356.69 g/mol
Exact Mass356.02
IUPAC Name[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc([N+](=O)[O-])o1)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C14H10ClFN2O6/c1-7(13(19)17-10-3-2-8(16)6-9(10)15)23-14(20)11-4-5-12(24-11)18(21)22/h2-7H,1H3,(H,17,19)/t7-/m0/s1
InChIKeyINOKMRUPUKXYHR-ZETCQYMHSA-N
XLogP3.16
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.69
LogP ≤ 53.16
H-Bond Donors ≤ 51
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

[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 71905277
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 92519718
[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 7967501
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 18777249
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 23824731
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 2630205
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 55417911
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate
CID 7737661
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 16519015
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate
CID 55644143
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454907
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488888

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate (CID 2619840) is [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate is C[C@H](OC(=O)c1ccc([N+](=O)[O-])o1)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
The InChIKey is INOKMRUPUKXYHR-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H10ClFN2O6/c1-7(13(19)17-10-3-2-8(16)6-9(10)15)23-14(20)11-4-5-12(24-11)18(21)22/h2-7H,1H3,(H,17,19)/t7-/m0/s1.
What are the key properties of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate has a molecular weight of 356.69 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2619840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).