methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid

C27H24N4O6 — CID 159444376

IUPACmethyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid
SMILESCOC(=O)c1cc(N)cc(-c2ccc(C)cn2)c1.Cc1ccc(-c2cc(C(=O)O)cc([N+](=O)[O-])c2)nc1
InChIInChI=1S/C14H14N2O2.C13H10N2O4/c1-9-3-4-13(16-8-9)10-5-11(14(17)18-2)7-12(15)6-10;1-8-2-3-12(14-7-8)9-4-10(13(16)17)6-11(5-9)15(18)19/h3-8H,15H2,1-2H3;2-7H,1H3,(H,16,17)
InChIKeyLSOSDUDWFVOXQE-UHFFFAOYSA-N
MW500.51 g/mol
LogP5.09
Rot. Bonds5

About methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid

methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid (PubChem CID 159444376) has the molecular formula C27H24N4O6 and a molecular weight of 500.51 g/mol. Its IUPAC name is methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid.

Molecular Properties

Compound Namemethyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid
PubChem CID159444376
Molecular FormulaC27H24N4O6
Molecular Weight500.51 g/mol
Exact Mass500.17
IUPAC Namemethyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid
SMILESCOC(=O)c1cc(N)cc(-c2ccc(C)cn2)c1.Cc1ccc(-c2cc(C(=O)O)cc([N+](=O)[O-])c2)nc1
InChIInChI=1S/C14H14N2O2.C13H10N2O4/c1-9-3-4-13(16-8-9)10-5-11(14(17)18-2)7-12(15)6-10;1-8-2-3-12(14-7-8)9-4-10(13(16)17)6-11(5-9)15(18)19/h3-8H,15H2,1-2H3;2-7H,1H3,(H,16,17)
InChIKeyLSOSDUDWFVOXQE-UHFFFAOYSA-N
XLogP5.09
TPSA158.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.51
LogP ≤ 55.09
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'}

Analyze methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid
CID 90329551
ethane;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate
CID 143600440
methyl 3-nitro-5-quinoxalin-2-ylbenzoate
CID 140893610
3-amino-5-(1,3-oxazol-2-yl)benzoic acid;3-nitro-5-(1,3-oxazol-2-yl)benzoic acid
CID 143260328
methyl 3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoic acid
CID 68760338
methyl 3-(2-fluoro-5-methylphenyl)-5-nitrobenzoate
CID 115512386
3-amino-5-(5-chloro-2-pyridinyl)benzoic acid
CID 143600435
methyl 3-(3-methyl-4-pyridinyl)-5-nitrobenzoate
CID 115512519
3-(5-methylthiophen-2-yl)-5-nitrobenzoic acid
CID 113326109
methyl 3-(4-chlorophenyl)-5-nitrobenzoate
CID 625971
methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134630376
3-(2-hydroxypropan-2-yl)-5-(5-methyl-2-pyridinyl)benzoic acid;hydrochloride
CID 170985256

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid?
The IUPAC name of methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid (CID 159444376) is methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid.
What is the SMILES notation for methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid?
The canonical SMILES for methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid is COC(=O)c1cc(N)cc(-c2ccc(C)cn2)c1.Cc1ccc(-c2cc(C(=O)O)cc([N+](=O)[O-])c2)nc1.
What is the InChIKey of methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid?
The InChIKey is LSOSDUDWFVOXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2.C13H10N2O4/c1-9-3-4-13(16-8-9)10-5-11(14(17)18-2)7-12(15)6-10;1-8-2-3-12(14-7-8)9-4-10(13(16)17)6-11(5-9)15(18)19/h3-8H,15H2,1-2H3;2-7H,1H3,(H,16,17).
What are the key properties of methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid?
methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid has a molecular weight of 500.51 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid is sourced from PubChem (CID 159444376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).