methyl (2S)-2-hydroxy-2-(2-methyl-3-nitrophenyl)acetate;methyl (2S)-2-(2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-(2-methyl-3-nitrophenyl)-2-oxoacetate;2-methyl-3-nitrobenzoic acid;2-methyl-3-nitrobenzoyl chloride;2-methyl-3-nitrobenzoyl cyanide

C59H58ClN7O25 — CID 161171901

IUPACmethyl (2S)-2-hydroxy-2-(2-methyl-3-nitrophenyl)acetate;methyl (2S)-2-(2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-(2-methyl-3-nitrophenyl)-2-oxoacetate;2-methyl-3-nitrobenzoic acid;2-methyl-3-nitrobenzoyl chloride;2-methyl-3-nitrobenzoyl cyanide
SMILESCOC(=O)C(=O)c1cccc([N+](=O)[O-])c1C.COC(=O)[C@@H](O)c1cccc([N+](=O)[O-])c1C.COC(=O)[C@@H](OC(C)(C)C)c1cccc([N+](=O)[O-])c1C.Cc1c(C(=O)C#N)cccc1[N+](=O)[O-].Cc1c(C(=O)Cl)cccc1[N+](=O)[O-].Cc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H19NO5.C10H11NO5.C10H9NO5.C9H6N2O3.C8H6ClNO3.C8H7NO4/c1-9-10(7-6-8-11(9)15(17)18)12(13(16)19-5)20-14(2,3)4;2*1-6-7(9(12)10(13)16-2)4-3-5-8(6)11(14)15;1-6-7(9(12)5-10)3-2-4-8(6)11(13)14;1-5-6(8(9)11)3-2-4-7(5)10(12)13;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h6-8,12H,1-5H3;3-5,9,12H,1-2H3;3-5H,1-2H3;2-4H,1H3;2-4H,1H3;2-4H,1H3,(H,10,11)/t12-;9-;;;;/m00..../s1
InChIKeyURHHPFTVMXXDMI-QSQXQDOKSA-N
MW1300.59 g/mol
LogP10.79
Rot. Bonds16

About methyl (2S)-2-hydroxy-2-(2-methyl-3-nitrophenyl)acetate;methyl (2S)-2-(2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-(2-methyl-3-nitrophenyl)-2-oxoacetate;2-methyl-3-nitrobenzoic acid;2-methyl-3-nitrobenzoyl chloride;2-methyl-3-nitrobenzoyl cyanide

methyl (2S)-2-hydroxy-2-(2-methyl-3-nitrophenyl)acetate;methyl (2S)-2-(2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-(2-methyl-3-nitrophenyl)-2-oxoacetate;2-methyl-3-nitrobenzoic acid;2-methyl-3-nitrobenzoyl chloride;2-methyl-3-nitrobenzoyl cyanide (PubChem CID 161171901) has the molecular formula C59H58ClN7O25 and a molecular weight of 1300.59 g/mol. Its IUPAC name is methyl (2S)-2-hydroxy-2-(2-methyl-3-nitrophenyl)acetate;methyl (2S)-2-(2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-(2-methyl-3-nitrophenyl)-2-oxoacetate;2-methyl-3-nitrobenzoic acid;2-methyl-3-nitrobenzoyl chloride;2-methyl-3-nitrobenzoyl cyanide.

Molecular Properties

Compound Namemethyl (2S)-2-hydroxy-2-(2-methyl-3-nitrophenyl)acetate;methyl (2S)-2-(2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-(2-methyl-3-nitrophenyl)-2-oxoacetate;2-methyl-3-nitrobenzoic acid;2-methyl-3-nitrobenzoyl chloride;2-methyl-3-nitrobenzoyl cyanide
PubChem CID161171901
Molecular FormulaC59H58ClN7O25
Molecular Weight1300.59 g/mol
Exact Mass1299.32
IUPAC Namemethyl (2S)-2-hydroxy-2-(2-methyl-3-nitrophenyl)acetate;methyl (2S)-2-(2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-(2-methyl-3-nitrophenyl)-2-oxoacetate;2-methyl-3-nitrobenzoic acid;2-methyl-3-nitrobenzoyl chloride;2-methyl-3-nitrobenzoyl cyanide
SMILESCOC(=O)C(=O)c1cccc([N+](=O)[O-])c1C.COC(=O)[C@@H](O)c1cccc([N+](=O)[O-])c1C.COC(=O)[C@@H](OC(C)(C)C)c1cccc([N+](=O)[O-])c1C.Cc1c(C(=O)C#N)cccc1[N+](=O)[O-].Cc1c(C(=O)Cl)cccc1[N+](=O)[O-].Cc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H19NO5.C10H11NO5.C10H9NO5.C9H6N2O3.C8H6ClNO3.C8H7NO4/c1-9-10(7-6-8-11(9)15(17)18)12(13(16)19-5)20-14(2,3)4;2*1-6-7(9(12)10(13)16-2)4-3-5-8(6)11(14)15;1-6-7(9(12)5-10)3-2-4-8(6)11(13)14;1-5-6(8(9)11)3-2-4-7(5)10(12)13;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h6-8,12H,1-5H3;3-5,9,12H,1-2H3;3-5H,1-2H3;2-4H,1H3;2-4H,1H3;2-4H,1H3,(H,10,11)/t12-;9-;;;;/m00..../s1
InChIKeyURHHPFTVMXXDMI-QSQXQDOKSA-N
XLogP10.79
TPSA479.50 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001300.59
LogP ≤ 510.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze methyl (2S)-2-hydroxy-2-(2-methyl-3-nitrophenyl)acetate;methyl (2S)-2-(2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-(2-methyl-3-nitrophenyl)-2-oxoacetate;2-methyl-3-nitrobenzoic acid;2-methyl-3-nitrobenzoyl chloride;2-methyl-3-nitrobenzoyl cyanide with MolForge

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Related Compounds

methyl 2-(2,5-dimethyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate
CID 90380267
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379
tert-butyl 3-(2-methyl-3-nitrophenyl)-3-oxopropanoate
CID 121417198
methyl 2-[(2-methyl-3-nitrobenzoyl)amino]propanoate
CID 60638962
methyl 2-[(2-methylpropan-2-yl)oxy]-2-(2,4,5-trimethyl-3-nitrophenyl)acetate
CID 90380260
3-carbonochloridoyl-2-methylbenzoic acid
CID 89389383
methyl 2-(3-chloro-2-methylphenyl)-2-hydroxyacetate
CID 117305843
N-(1-cyanoethyl)-2-methyl-3-nitrobenzamide
CID 61120058
tert-butyl 2-(2-methyl-3-nitrobenzoyl)-3-oxobutanoate
CID 139846500
methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 90019008
N-(methoxymethoxy)-2-methyl-3-nitrobenzamide
CID 110495565
2-methoxy-3-nitrobenzoyl chloride
CID 21406531

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-hydroxy-2-(2-methyl-3-nitrophenyl)acetate;methyl (2S)-2-(2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-(2-methyl-3-nitrophenyl)-2-oxoacetate;2-methyl-3-nitrobenzoic acid;2-methyl-3-nitrobenzoyl chloride;2-methyl-3-nitrobenzoyl cyanide?
The IUPAC name of methyl (2S)-2-hydroxy-2-(2-methyl-3-nitrophenyl)acetate;methyl (2S)-2-(2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-(2-methyl-3-nitrophenyl)-2-oxoacetate;2-methyl-3-nitrobenzoic acid;2-methyl-3-nitrobenzoyl chloride;2-methyl-3-nitrobenzoyl cyanide (CID 161171901) is methyl (2S)-2-hydroxy-2-(2-methyl-3-nitrophenyl)acetate;methyl (2S)-2-(2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-(2-methyl-3-nitrophenyl)-2-oxoacetate;2-methyl-3-nitrobenzoic acid;2-methyl-3-nitrobenzoyl chloride;2-methyl-3-nitrobenzoyl cyanide.
What is the SMILES notation for methyl (2S)-2-hydroxy-2-(2-methyl-3-nitrophenyl)acetate;methyl (2S)-2-(2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-(2-methyl-3-nitrophenyl)-2-oxoacetate;2-methyl-3-nitrobenzoic acid;2-methyl-3-nitrobenzoyl chloride;2-methyl-3-nitrobenzoyl cyanide?
The canonical SMILES for methyl (2S)-2-hydroxy-2-(2-methyl-3-nitrophenyl)acetate;methyl (2S)-2-(2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-(2-methyl-3-nitrophenyl)-2-oxoacetate;2-methyl-3-nitrobenzoic acid;2-methyl-3-nitrobenzoyl chloride;2-methyl-3-nitrobenzoyl cyanide is COC(=O)C(=O)c1cccc([N+](=O)[O-])c1C.COC(=O)[C@@H](O)c1cccc([N+](=O)[O-])c1C.COC(=O)[C@@H](OC(C)(C)C)c1cccc([N+](=O)[O-])c1C.Cc1c(C(=O)C#N)cccc1[N+](=O)[O-].Cc1c(C(=O)Cl)cccc1[N+](=O)[O-].Cc1c(C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of methyl (2S)-2-hydroxy-2-(2-methyl-3-nitrophenyl)acetate;methyl (2S)-2-(2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-(2-methyl-3-nitrophenyl)-2-oxoacetate;2-methyl-3-nitrobenzoic acid;2-methyl-3-nitrobenzoyl chloride;2-methyl-3-nitrobenzoyl cyanide?
The InChIKey is URHHPFTVMXXDMI-QSQXQDOKSA-N. The full InChI is InChI=1S/C14H19NO5.C10H11NO5.C10H9NO5.C9H6N2O3.C8H6ClNO3.C8H7NO4/c1-9-10(7-6-8-11(9)15(17)18)12(13(16)19-5)20-14(2,3)4;2*1-6-7(9(12)10(13)16-2)4-3-5-8(6)11(14)15;1-6-7(9(12)5-10)3-2-4-8(6)11(13)14;1-5-6(8(9)11)3-2-4-7(5)10(12)13;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h6-8,12H,1-5H3;3-5,9,12H,1-2H3;3-5H,1-2H3;2-4H,1H3;2-4H,1H3;2-4H,1H3,(H,10,11)/t12-;9-;;;;/m00..../s1.
What are the key properties of methyl (2S)-2-hydroxy-2-(2-methyl-3-nitrophenyl)acetate;methyl (2S)-2-(2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-(2-methyl-3-nitrophenyl)-2-oxoacetate;2-methyl-3-nitrobenzoic acid;2-methyl-3-nitrobenzoyl chloride;2-methyl-3-nitrobenzoyl cyanide?
methyl (2S)-2-hydroxy-2-(2-methyl-3-nitrophenyl)acetate;methyl (2S)-2-(2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-(2-methyl-3-nitrophenyl)-2-oxoacetate;2-methyl-3-nitrobenzoic acid;2-methyl-3-nitrobenzoyl chloride;2-methyl-3-nitrobenzoyl cyanide has a molecular weight of 1300.59 g/mol, XLogP of 10.79, 16 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-hydroxy-2-(2-methyl-3-nitrophenyl)acetate;methyl (2S)-2-(2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-(2-methyl-3-nitrophenyl)-2-oxoacetate;2-methyl-3-nitrobenzoic acid;2-methyl-3-nitrobenzoyl chloride;2-methyl-3-nitrobenzoyl cyanide is sourced from PubChem (CID 161171901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).