methyl 3-[(5-nitro-2-pyridinyl)amino]benzoate

C13H11N3O4 — CID 3146294

IUPACmethyl 3-[(5-nitro-2-pyridinyl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C13H11N3O4/c1-20-13(17)9-3-2-4-10(7-9)15-12-6-5-11(8-14-12)16(18)19/h2-8H,1H3,(H,14,15)
InChIKeyXYAQYZYPOUGAOK-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.52
Rot. Bonds4

About methyl 3-[(5-nitro-2-pyridinyl)amino]benzoate

methyl 3-[(5-nitro-2-pyridinyl)amino]benzoate (PubChem CID 3146294) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is methyl 3-[(5-nitro-2-pyridinyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(5-nitro-2-pyridinyl)amino]benzoate
PubChem CID3146294
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Namemethyl 3-[(5-nitro-2-pyridinyl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C13H11N3O4/c1-20-13(17)9-3-2-4-10(7-9)15-12-6-5-11(8-14-12)16(18)19/h2-8H,1H3,(H,14,15)
InChIKeyXYAQYZYPOUGAOK-UHFFFAOYSA-N
XLogP2.52
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-nitro-2-pyridinyl)amino]benzoate?
The IUPAC name of methyl 3-[(5-nitro-2-pyridinyl)amino]benzoate (CID 3146294) is methyl 3-[(5-nitro-2-pyridinyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(5-nitro-2-pyridinyl)amino]benzoate?
The canonical SMILES for methyl 3-[(5-nitro-2-pyridinyl)amino]benzoate is COC(=O)c1cccc(Nc2ccc([N+](=O)[O-])cn2)c1.
What is the InChIKey of methyl 3-[(5-nitro-2-pyridinyl)amino]benzoate?
The InChIKey is XYAQYZYPOUGAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c1-20-13(17)9-3-2-4-10(7-9)15-12-6-5-11(8-14-12)16(18)19/h2-8H,1H3,(H,14,15).
What are the key properties of methyl 3-[(5-nitro-2-pyridinyl)amino]benzoate?
methyl 3-[(5-nitro-2-pyridinyl)amino]benzoate has a molecular weight of 273.25 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-nitro-2-pyridinyl)amino]benzoate is sourced from PubChem (CID 3146294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).