[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate

C18H15ClN2O6 — CID 7718417

IUPAC[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C18H15ClN2O6/c1-10(22)12-3-5-13(6-4-12)20-17(23)11(2)27-18(24)15-8-7-14(21(25)26)9-16(15)19/h3-9,11H,1-2H3,(H,20,23)/t11-/m0/s1
InChIKeyNLIYGGPYFHKLOT-NSHDSACASA-N
MW390.78 g/mol
LogP3.63
Rot. Bonds6

About [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate

[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate (PubChem CID 7718417) has the molecular formula C18H15ClN2O6 and a molecular weight of 390.78 g/mol. Its IUPAC name is [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
PubChem CID7718417
Molecular FormulaC18H15ClN2O6
Molecular Weight390.78 g/mol
Exact Mass390.06
IUPAC Name[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C18H15ClN2O6/c1-10(22)12-3-5-13(6-4-12)20-17(23)11(2)27-18(24)15-8-7-14(21(25)26)9-16(15)19/h3-9,11H,1-2H3,(H,20,23)/t11-/m0/s1
InChIKeyNLIYGGPYFHKLOT-NSHDSACASA-N
XLogP3.63
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.78
LogP ≤ 53.63
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-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7718489
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7718488
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508224
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 2570057
N-(4-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 773732
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
CID 7149004
3-O-[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 16796602
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8649381
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 2565729
[1-(4-acetylanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 43024370
[(2R)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7312689
[(2S)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7312688

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate?
The IUPAC name of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate (CID 7718417) is [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate?
The canonical SMILES for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate is CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate?
The InChIKey is NLIYGGPYFHKLOT-NSHDSACASA-N. The full InChI is InChI=1S/C18H15ClN2O6/c1-10(22)12-3-5-13(6-4-12)20-17(23)11(2)27-18(24)15-8-7-14(21(25)26)9-16(15)19/h3-9,11H,1-2H3,(H,20,23)/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate?
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate has a molecular weight of 390.78 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 7718417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).