[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate

C17H16N2O6 — CID 2537778

IUPAC[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
SMILESC[C@@H](OC(=O)c1ccc(CO)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O6/c1-11(25-17(22)13-7-5-12(10-20)6-8-13)16(21)18-14-3-2-4-15(9-14)19(23)24/h2-9,11,20H,10H2,1H3,(H,18,21)/t11-/m1/s1
InChIKeyZZJMWAIWSOXDGD-LLVKDONJSA-N
MW344.32 g/mol
LogP2.27
Rot. Bonds6

About [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate

[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate (PubChem CID 2537778) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
PubChem CID2537778
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
SMILESC[C@@H](OC(=O)c1ccc(CO)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O6/c1-11(25-17(22)13-7-5-12(10-20)6-8-13)16(21)18-14-3-2-4-15(9-14)19(23)24/h2-9,11,20H,10H2,1H3,(H,18,21)/t11-/m1/s1
InChIKeyZZJMWAIWSOXDGD-LLVKDONJSA-N
XLogP2.27
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.27
H-Bond Donors ≤ 52
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-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 2625561
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 2521766
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 2092399
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 55375835
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 2626072
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834702
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598432
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 46796317
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate
CID 2426387
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55402558
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7768399
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)methylsulfanyl]acetate
CID 2551571

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate (CID 2537778) is [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate is C[C@@H](OC(=O)c1ccc(CO)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate?
The InChIKey is ZZJMWAIWSOXDGD-LLVKDONJSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-11(25-17(22)13-7-5-12(10-20)6-8-13)16(21)18-14-3-2-4-15(9-14)19(23)24/h2-9,11,20H,10H2,1H3,(H,18,21)/t11-/m1/s1.
What are the key properties of [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate?
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate has a molecular weight of 344.32 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 2537778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).