[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate

C17H15ClN2O6 — CID 55422950

IUPAC[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)OC(C)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C17H15ClN2O6/c1-10(16(21)19-14-6-4-3-5-13(14)18)26-17(22)12-9-11(20(23)24)7-8-15(12)25-2/h3-10H,1-2H3,(H,19,21)
InChIKeyVWCQJILWUBRCEA-UHFFFAOYSA-N
MW378.77 g/mol
LogP3.44
Rot. Bonds6

About [1-(2-chloroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate

[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate (PubChem CID 55422950) has the molecular formula C17H15ClN2O6 and a molecular weight of 378.77 g/mol. Its IUPAC name is [1-(2-chloroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate.

Molecular Properties

Compound Name[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
PubChem CID55422950
Molecular FormulaC17H15ClN2O6
Molecular Weight378.77 g/mol
Exact Mass378.06
IUPAC Name[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)OC(C)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C17H15ClN2O6/c1-10(16(21)19-14-6-4-3-5-13(14)18)26-17(22)12-9-11(20(23)24)7-8-15(12)25-2/h3-10H,1-2H3,(H,19,21)
InChIKeyVWCQJILWUBRCEA-UHFFFAOYSA-N
XLogP3.44
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.77
LogP ≤ 53.44
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-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-methoxy-5-nitrobenzoate
CID 46608689
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 46608725
(2S)-N-(2-chlorophenyl)-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947062
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55402558
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 42963237
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7862773
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate
CID 40786634
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 29192580
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 46619461
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 2511466
(2S)-2-(2-chlorophenoxy)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2707147
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methoxy-5-nitrobenzoate
CID 8994246

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate?
The IUPAC name of [1-(2-chloroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate (CID 55422950) is [1-(2-chloroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate.
What is the SMILES notation for [1-(2-chloroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate?
The canonical SMILES for [1-(2-chloroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate is COc1ccc([N+](=O)[O-])cc1C(=O)OC(C)C(=O)Nc1ccccc1Cl.
What is the InChIKey of [1-(2-chloroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate?
The InChIKey is VWCQJILWUBRCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O6/c1-10(16(21)19-14-6-4-3-5-13(14)18)26-17(22)12-9-11(20(23)24)7-8-15(12)25-2/h3-10H,1-2H3,(H,19,21).
What are the key properties of [1-(2-chloroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate?
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate has a molecular weight of 378.77 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate is sourced from PubChem (CID 55422950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).