tert-butyl 2-aminobenzoate;tert-butyl 2-amino-5-cyanobenzoate;tert-butyl 2-amino-5-iodobenzoate;tert-butyl 2-nitrobenzoate;2-nitrobenzoic acid

C52H61IN6O14 — CID 159397597

IUPACtert-butyl 2-aminobenzoate;tert-butyl 2-amino-5-cyanobenzoate;tert-butyl 2-amino-5-iodobenzoate;tert-butyl 2-nitrobenzoate;2-nitrobenzoic acid
SMILESCC(C)(C)OC(=O)c1cc(C#N)ccc1N.CC(C)(C)OC(=O)c1cc(I)ccc1N.CC(C)(C)OC(=O)c1ccccc1N.CC(C)(C)OC(=O)c1ccccc1[N+](=O)[O-].O=C(O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O2.C11H14INO2.C11H13NO4.C11H15NO2.C7H5NO4/c1-12(2,3)16-11(15)9-6-8(7-13)4-5-10(9)14;1-11(2,3)15-10(14)8-6-7(12)4-5-9(8)13;1-11(2,3)16-10(13)8-6-4-5-7-9(8)12(14)15;1-11(2,3)14-10(13)8-6-4-5-7-9(8)12;9-7(10)5-3-1-2-4-6(5)8(11)12/h4-6H,14H2,1-3H3;4-6H,13H2,1-3H3;4-7H,1-3H3;4-7H,12H2,1-3H3;1-4H,(H,9,10)
InChIKeyLMXWUPMBYAITBB-UHFFFAOYSA-N
MW1120.99 g/mol
LogP10.99
Rot. Bonds7

About tert-butyl 2-aminobenzoate;tert-butyl 2-amino-5-cyanobenzoate;tert-butyl 2-amino-5-iodobenzoate;tert-butyl 2-nitrobenzoate;2-nitrobenzoic acid

tert-butyl 2-aminobenzoate;tert-butyl 2-amino-5-cyanobenzoate;tert-butyl 2-amino-5-iodobenzoate;tert-butyl 2-nitrobenzoate;2-nitrobenzoic acid (PubChem CID 159397597) has the molecular formula C52H61IN6O14 and a molecular weight of 1120.99 g/mol. Its IUPAC name is tert-butyl 2-aminobenzoate;tert-butyl 2-amino-5-cyanobenzoate;tert-butyl 2-amino-5-iodobenzoate;tert-butyl 2-nitrobenzoate;2-nitrobenzoic acid.

Molecular Properties

Compound Nametert-butyl 2-aminobenzoate;tert-butyl 2-amino-5-cyanobenzoate;tert-butyl 2-amino-5-iodobenzoate;tert-butyl 2-nitrobenzoate;2-nitrobenzoic acid
PubChem CID159397597
Molecular FormulaC52H61IN6O14
Molecular Weight1120.99 g/mol
Exact Mass1120.33
IUPAC Nametert-butyl 2-aminobenzoate;tert-butyl 2-amino-5-cyanobenzoate;tert-butyl 2-amino-5-iodobenzoate;tert-butyl 2-nitrobenzoate;2-nitrobenzoic acid
SMILESCC(C)(C)OC(=O)c1cc(C#N)ccc1N.CC(C)(C)OC(=O)c1cc(I)ccc1N.CC(C)(C)OC(=O)c1ccccc1N.CC(C)(C)OC(=O)c1ccccc1[N+](=O)[O-].O=C(O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O2.C11H14INO2.C11H13NO4.C11H15NO2.C7H5NO4/c1-12(2,3)16-11(15)9-6-8(7-13)4-5-10(9)14;1-11(2,3)15-10(14)8-6-7(12)4-5-9(8)13;1-11(2,3)16-10(13)8-6-4-5-7-9(8)12(14)15;1-11(2,3)14-10(13)8-6-4-5-7-9(8)12;9-7(10)5-3-1-2-4-6(5)8(11)12/h4-6H,14H2,1-3H3;4-6H,13H2,1-3H3;4-7H,1-3H3;4-7H,12H2,1-3H3;1-4H,(H,9,10)
InChIKeyLMXWUPMBYAITBB-UHFFFAOYSA-N
XLogP10.99
TPSA330.63 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001120.99
LogP ≤ 510.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-aminobenzoate;tert-butyl 2-amino-5-cyanobenzoate;tert-butyl 2-amino-5-iodobenzoate;tert-butyl 2-nitrobenzoate;2-nitrobenzoic acid with MolForge

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Related Compounds

tert-butyl 2-nitrobenzoate;ethane
CID 142865512
tert-butyl 5-cyano-2-iodobenzoate
CID 57468510
sodium;hydride;2-nitrobenzoic acid
CID 173210089
benzene;2-nitrobenzoic acid
CID 19891435
(3-hydroxy-2,3-dimethylbutan-2-yl) 2-nitrobenzoate
CID 11032833
4-amino-3-nitrobenzonitrile
CID 595901
(2-amino-5-nitrophenyl)-(2-nitrophenyl)methanone
CID 11580100
cyano 2-nitrobenzoate
CID 154624336
azane;methyl 2-amino-5-iodobenzoate
CID 122622802
fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane
CID 159234474
tert-butyl 2-(2-phenylethynyl)benzoate
CID 11334935
tert-butyl 2-chloro-4-(2-nitroanilino)benzoate
CID 144826964

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-aminobenzoate;tert-butyl 2-amino-5-cyanobenzoate;tert-butyl 2-amino-5-iodobenzoate;tert-butyl 2-nitrobenzoate;2-nitrobenzoic acid?
The IUPAC name of tert-butyl 2-aminobenzoate;tert-butyl 2-amino-5-cyanobenzoate;tert-butyl 2-amino-5-iodobenzoate;tert-butyl 2-nitrobenzoate;2-nitrobenzoic acid (CID 159397597) is tert-butyl 2-aminobenzoate;tert-butyl 2-amino-5-cyanobenzoate;tert-butyl 2-amino-5-iodobenzoate;tert-butyl 2-nitrobenzoate;2-nitrobenzoic acid.
What is the SMILES notation for tert-butyl 2-aminobenzoate;tert-butyl 2-amino-5-cyanobenzoate;tert-butyl 2-amino-5-iodobenzoate;tert-butyl 2-nitrobenzoate;2-nitrobenzoic acid?
The canonical SMILES for tert-butyl 2-aminobenzoate;tert-butyl 2-amino-5-cyanobenzoate;tert-butyl 2-amino-5-iodobenzoate;tert-butyl 2-nitrobenzoate;2-nitrobenzoic acid is CC(C)(C)OC(=O)c1cc(C#N)ccc1N.CC(C)(C)OC(=O)c1cc(I)ccc1N.CC(C)(C)OC(=O)c1ccccc1N.CC(C)(C)OC(=O)c1ccccc1[N+](=O)[O-].O=C(O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 2-aminobenzoate;tert-butyl 2-amino-5-cyanobenzoate;tert-butyl 2-amino-5-iodobenzoate;tert-butyl 2-nitrobenzoate;2-nitrobenzoic acid?
The InChIKey is LMXWUPMBYAITBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2.C11H14INO2.C11H13NO4.C11H15NO2.C7H5NO4/c1-12(2,3)16-11(15)9-6-8(7-13)4-5-10(9)14;1-11(2,3)15-10(14)8-6-7(12)4-5-9(8)13;1-11(2,3)16-10(13)8-6-4-5-7-9(8)12(14)15;1-11(2,3)14-10(13)8-6-4-5-7-9(8)12;9-7(10)5-3-1-2-4-6(5)8(11)12/h4-6H,14H2,1-3H3;4-6H,13H2,1-3H3;4-7H,1-3H3;4-7H,12H2,1-3H3;1-4H,(H,9,10).
What are the key properties of tert-butyl 2-aminobenzoate;tert-butyl 2-amino-5-cyanobenzoate;tert-butyl 2-amino-5-iodobenzoate;tert-butyl 2-nitrobenzoate;2-nitrobenzoic acid?
tert-butyl 2-aminobenzoate;tert-butyl 2-amino-5-cyanobenzoate;tert-butyl 2-amino-5-iodobenzoate;tert-butyl 2-nitrobenzoate;2-nitrobenzoic acid has a molecular weight of 1120.99 g/mol, XLogP of 10.99, 7 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-aminobenzoate;tert-butyl 2-amino-5-cyanobenzoate;tert-butyl 2-amino-5-iodobenzoate;tert-butyl 2-nitrobenzoate;2-nitrobenzoic acid is sourced from PubChem (CID 159397597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).