tert-butyl 3-amino-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;ethanol;methane

C28H46N2O7 — CID 159304432

IUPACtert-butyl 3-amino-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;ethanol;methane
SMILESC.C.CCO.Cc1ccc(C(=O)OC(C)(C)C)cc1N.Cc1ccc(C(=O)OC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO4.C12H17NO2.C2H6O.2CH4/c1-8-5-6-9(7-10(8)13(15)16)11(14)17-12(2,3)4;1-8-5-6-9(7-10(8)13)11(14)15-12(2,3)4;1-2-3;;/h5-7H,1-4H3;5-7H,13H2,1-4H3;3H,2H2,1H3;2*1H4
InChIKeyLBSVLJXNRLVQIG-UHFFFAOYSA-N
MW522.68 g/mol
LogP6.66
Rot. Bonds3

About tert-butyl 3-amino-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;ethanol;methane

tert-butyl 3-amino-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;ethanol;methane (PubChem CID 159304432) has the molecular formula C28H46N2O7 and a molecular weight of 522.68 g/mol. Its IUPAC name is tert-butyl 3-amino-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;ethanol;methane.

Molecular Properties

Compound Nametert-butyl 3-amino-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;ethanol;methane
PubChem CID159304432
Molecular FormulaC28H46N2O7
Molecular Weight522.68 g/mol
Exact Mass522.33
IUPAC Nametert-butyl 3-amino-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;ethanol;methane
SMILESC.C.CCO.Cc1ccc(C(=O)OC(C)(C)C)cc1N.Cc1ccc(C(=O)OC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO4.C12H17NO2.C2H6O.2CH4/c1-8-5-6-9(7-10(8)13(15)16)11(14)17-12(2,3)4;1-8-5-6-9(7-10(8)13)11(14)15-12(2,3)4;1-2-3;;/h5-7H,1-4H3;5-7H,13H2,1-4H3;3H,2H2,1H3;2*1H4
InChIKeyLBSVLJXNRLVQIG-UHFFFAOYSA-N
XLogP6.66
TPSA141.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.68
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

tert-butyl 4-(hydroxymethyl)-3-nitrobenzoate
CID 22672699
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
tert-butyl 4-acetyl-3-nitrobenzoate
CID 71466813
tert-butyl 4-[(2-methylpropan-2-yl)oxy]-3-nitrobenzoate
CID 118992982
1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249
2-piperidin-4-ylpropan-2-yl 4-methyl-3-nitrobenzoate
CID 155605324
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
ethane;4-methyl-3-nitrobenzamide
CID 143806264
[(2S)-1-amino-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 2628577
[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 955457
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;ethanol;methane?
The IUPAC name of tert-butyl 3-amino-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;ethanol;methane (CID 159304432) is tert-butyl 3-amino-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;ethanol;methane.
What is the SMILES notation for tert-butyl 3-amino-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;ethanol;methane?
The canonical SMILES for tert-butyl 3-amino-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;ethanol;methane is C.C.CCO.Cc1ccc(C(=O)OC(C)(C)C)cc1N.Cc1ccc(C(=O)OC(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 3-amino-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;ethanol;methane?
The InChIKey is LBSVLJXNRLVQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4.C12H17NO2.C2H6O.2CH4/c1-8-5-6-9(7-10(8)13(15)16)11(14)17-12(2,3)4;1-8-5-6-9(7-10(8)13)11(14)15-12(2,3)4;1-2-3;;/h5-7H,1-4H3;5-7H,13H2,1-4H3;3H,2H2,1H3;2*1H4.
What are the key properties of tert-butyl 3-amino-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;ethanol;methane?
tert-butyl 3-amino-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;ethanol;methane has a molecular weight of 522.68 g/mol, XLogP of 6.66, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;ethanol;methane is sourced from PubChem (CID 159304432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).