[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate

C17H16N2O6 — CID 17425338

IUPAC[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C(C)OC(=O)c1ccccc1
InChIInChI=1S/C17H16N2O6/c1-11(25-17(21)12-6-4-3-5-7-12)16(20)18-14-9-8-13(19(22)23)10-15(14)24-2/h3-11H,1-2H3,(H,18,20)
InChIKeyIQGKSRHXIZIXRS-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.79
Rot. Bonds6

About [1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate

[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate (PubChem CID 17425338) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is [1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate.

Molecular Properties

Compound Name[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate
PubChem CID17425338
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C(C)OC(=O)c1ccccc1
InChIInChI=1S/C17H16N2O6/c1-11(25-17(21)12-6-4-3-5-7-12)16(20)18-14-9-8-13(19(22)23)10-15(14)24-2/h3-11H,1-2H3,(H,18,20)
InChIKeyIQGKSRHXIZIXRS-UHFFFAOYSA-N
XLogP2.79
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.79
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

[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7814866
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7995141
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 8534237
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 8708857
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7505963
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7504367
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065114
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864213
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211794
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7558658
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 8631546
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017654

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate?
The IUPAC name of [1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate (CID 17425338) is [1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate.
What is the SMILES notation for [1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate?
The canonical SMILES for [1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate is COc1cc([N+](=O)[O-])ccc1NC(=O)C(C)OC(=O)c1ccccc1.
What is the InChIKey of [1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate?
The InChIKey is IQGKSRHXIZIXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-11(25-17(21)12-6-4-3-5-7-12)16(20)18-14-9-8-13(19(22)23)10-15(14)24-2/h3-11H,1-2H3,(H,18,20).
What are the key properties of [1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate?
[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate has a molecular weight of 344.32 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate is sourced from PubChem (CID 17425338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).