[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate

C16H12Cl2N2O5 — CID 7768399

IUPAC[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate
SMILESC[C@H](OC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H12Cl2N2O5/c1-9(15(21)19-13-7-11(17)6-12(18)8-13)25-16(22)10-3-2-4-14(5-10)20(23)24/h2-9H,1H3,(H,19,21)/t9-/m0/s1
InChIKeySIOWXBMBUAIOST-VIFPVBQESA-N
MW383.19 g/mol
LogP4.09
Rot. Bonds5

About [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate

[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate (PubChem CID 7768399) has the molecular formula C16H12Cl2N2O5 and a molecular weight of 383.19 g/mol. Its IUPAC name is [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate
PubChem CID7768399
Molecular FormulaC16H12Cl2N2O5
Molecular Weight383.19 g/mol
Exact Mass382.01
IUPAC Name[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate
SMILESC[C@H](OC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H12Cl2N2O5/c1-9(15(21)19-13-7-11(17)6-12(18)8-13)25-16(22)10-3-2-4-14(5-10)20(23)24/h2-9H,1H3,(H,19,21)/t9-/m0/s1
InChIKeySIOWXBMBUAIOST-VIFPVBQESA-N
XLogP4.09
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7768392
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473790
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 55375835
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8803767
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7866140
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 18075891
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7476731
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 2625561
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 17483961
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 2605666
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518670
[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7769143

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate?
The IUPAC name of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate (CID 7768399) is [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate?
The canonical SMILES for [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate is C[C@H](OC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate?
The InChIKey is SIOWXBMBUAIOST-VIFPVBQESA-N. The full InChI is InChI=1S/C16H12Cl2N2O5/c1-9(15(21)19-13-7-11(17)6-12(18)8-13)25-16(22)10-3-2-4-14(5-10)20(23)24/h2-9H,1H3,(H,19,21)/t9-/m0/s1.
What are the key properties of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate?
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate has a molecular weight of 383.19 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate is sourced from PubChem (CID 7768399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).