[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate

C16H12Cl2N2O6 — CID 9102688

IUPAC[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
SMILESC[C@H](OC(=O)c1cc(Cl)ccc1O)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H12Cl2N2O6/c1-8(26-16(23)11-6-9(17)2-5-14(11)21)15(22)19-13-4-3-10(20(24)25)7-12(13)18/h2-8,21H,1H3,(H,19,22)/t8-/m0/s1
InChIKeyJKOWBKWFHYIQAO-QMMMGPOBSA-N
MW399.19 g/mol
LogP3.79
Rot. Bonds5

About [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate

[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate (PubChem CID 9102688) has the molecular formula C16H12Cl2N2O6 and a molecular weight of 399.19 g/mol. Its IUPAC name is [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
PubChem CID9102688
Molecular FormulaC16H12Cl2N2O6
Molecular Weight399.19 g/mol
Exact Mass398.01
IUPAC Name[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
SMILESC[C@H](OC(=O)c1cc(Cl)ccc1O)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H12Cl2N2O6/c1-8(26-16(23)11-6-9(17)2-5-14(11)21)15(22)19-13-4-3-10(20(24)25)7-12(13)18/h2-8,21H,1H3,(H,19,22)/t8-/m0/s1
InChIKeyJKOWBKWFHYIQAO-QMMMGPOBSA-N
XLogP3.79
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.19
LogP ≤ 53.79
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-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 8604200
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 40834876
5-chloro-N-[(2S,3S)-4-(2-chloro-4-nitroanilino)-3-methyl-4-oxobutan-2-yl]-2-hydroxybenzamide
CID 166667401
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 42970020
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7768392
5-chloro-N-(2-chloro-4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-hydroxybenzamide
CID 71312570
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 42963237
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate
CID 23958969
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506879
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506878
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 55318526

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate?
The IUPAC name of [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate (CID 9102688) is [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate.
What is the SMILES notation for [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate?
The canonical SMILES for [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate is C[C@H](OC(=O)c1cc(Cl)ccc1O)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate?
The InChIKey is JKOWBKWFHYIQAO-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H12Cl2N2O6/c1-8(26-16(23)11-6-9(17)2-5-14(11)21)15(22)19-13-4-3-10(20(24)25)7-12(13)18/h2-8,21H,1H3,(H,19,22)/t8-/m0/s1.
What are the key properties of [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate?
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate has a molecular weight of 399.19 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate is sourced from PubChem (CID 9102688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).