methyl 3-chloro-2-hydroxy-4-(3-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate

C12H10ClF3N2O6 — CID 5188753

IUPACmethyl 3-chloro-2-hydroxy-4-(3-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate
SMILESCOC(=O)C(O)(C(Cl)C(=O)Nc1cccc([N+](=O)[O-])c1)C(F)(F)F
InChIInChI=1S/C12H10ClF3N2O6/c1-24-10(20)11(21,12(14,15)16)8(13)9(19)17-6-3-2-4-7(5-6)18(22)23/h2-5,8,21H,1H3,(H,17,19)
InChIKeySLFTZGYYZGARBA-UHFFFAOYSA-N
MW370.67 g/mol
LogP1.61
Rot. Bonds5

About methyl 3-chloro-2-hydroxy-4-(3-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate

methyl 3-chloro-2-hydroxy-4-(3-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate (PubChem CID 5188753) has the molecular formula C12H10ClF3N2O6 and a molecular weight of 370.67 g/mol. Its IUPAC name is methyl 3-chloro-2-hydroxy-4-(3-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Namemethyl 3-chloro-2-hydroxy-4-(3-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate
PubChem CID5188753
Molecular FormulaC12H10ClF3N2O6
Molecular Weight370.67 g/mol
Exact Mass370.02
IUPAC Namemethyl 3-chloro-2-hydroxy-4-(3-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate
SMILESCOC(=O)C(O)(C(Cl)C(=O)Nc1cccc([N+](=O)[O-])c1)C(F)(F)F
InChIInChI=1S/C12H10ClF3N2O6/c1-24-10(20)11(21,12(14,15)16)8(13)9(19)17-6-3-2-4-7(5-6)18(22)23/h2-5,8,21H,1H3,(H,17,19)
InChIKeySLFTZGYYZGARBA-UHFFFAOYSA-N
XLogP1.61
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.67
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(3-nitrophenyl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 38925963
(2S)-2-amino-3,3-dimethyl-N-(3-nitrophenyl)butanamide;hydrochloride
CID 119670754
2-(3,4-dichlorophenoxy)-N-(3-nitrophenyl)propanamide
CID 13052549
2-amino-N-(3-nitrophenyl)pentanamide
CID 113223757
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
methyl N-[3-(3-nitrophenyl)phenyl]carbamate
CID 110459530
1-(3-nitrophenyl)-3-(trifluoromethyl)urea
CID 108865882
1-methoxy-3-(3-nitrophenyl)urea
CID 41474055
(2S)-2-(3-methoxyphenoxy)-N-(3-nitrophenyl)propanamide
CID 30377777
(2R)-2-ethoxy-N-(3-nitrophenyl)butanamide
CID 94183984
(2S)-2-amino-3-methyl-N-(3-nitrophenyl)pentanamide
CID 61172453
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-nitrophenyl)oxamide
CID 108513261

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-hydroxy-4-(3-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate?
The IUPAC name of methyl 3-chloro-2-hydroxy-4-(3-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate (CID 5188753) is methyl 3-chloro-2-hydroxy-4-(3-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate.
What is the SMILES notation for methyl 3-chloro-2-hydroxy-4-(3-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate?
The canonical SMILES for methyl 3-chloro-2-hydroxy-4-(3-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate is COC(=O)C(O)(C(Cl)C(=O)Nc1cccc([N+](=O)[O-])c1)C(F)(F)F.
What is the InChIKey of methyl 3-chloro-2-hydroxy-4-(3-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate?
The InChIKey is SLFTZGYYZGARBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N2O6/c1-24-10(20)11(21,12(14,15)16)8(13)9(19)17-6-3-2-4-7(5-6)18(22)23/h2-5,8,21H,1H3,(H,17,19).
What are the key properties of methyl 3-chloro-2-hydroxy-4-(3-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate?
methyl 3-chloro-2-hydroxy-4-(3-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate has a molecular weight of 370.67 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-hydroxy-4-(3-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 5188753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).