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

C13H10N4O6 — CID 4229234

IUPACmethyl 2-[(3,5-dinitro-2-pyridinyl)amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H10N4O6/c1-23-13(18)9-4-2-3-5-10(9)15-12-11(17(21)22)6-8(7-14-12)16(19)20/h2-7H,1H3,(H,14,15)
InChIKeyIFPIGQKAVHXFSA-UHFFFAOYSA-N
MW318.25 g/mol
LogP2.43
Rot. Bonds5

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

methyl 2-[(3,5-dinitro-2-pyridinyl)amino]benzoate (PubChem CID 4229234) has the molecular formula C13H10N4O6 and a molecular weight of 318.25 g/mol. Its IUPAC name is methyl 2-[(3,5-dinitro-2-pyridinyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3,5-dinitro-2-pyridinyl)amino]benzoate
PubChem CID4229234
Molecular FormulaC13H10N4O6
Molecular Weight318.25 g/mol
Exact Mass318.06
IUPAC Namemethyl 2-[(3,5-dinitro-2-pyridinyl)amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H10N4O6/c1-23-13(18)9-4-2-3-5-10(9)15-12-11(17(21)22)6-8(7-14-12)16(19)20/h2-7H,1H3,(H,14,15)
InChIKeyIFPIGQKAVHXFSA-UHFFFAOYSA-N
XLogP2.43
TPSA137.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

N-(2-chlorophenyl)-3,5-dinitropyridin-2-amine
CID 2837278
methyl 2-[[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 22528811
methyl 3-(2-nitroanilino)pyridine-4-carboxylate
CID 170913350
methyl 2-[[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22527508
methyl 2-[[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23495253
5-bromo-N-(2-methoxyphenyl)-3-nitropyridin-2-amine
CID 61375655
N-(3,5-dimethylphenyl)-3,5-dinitropyridin-2-amine
CID 2858015
methyl 2-[[5-[(4-nitrophenyl)methyl]-1,3-oxazol-2-yl]amino]benzoate
CID 135393790
methyl 2-[[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528780
methyl 2-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528783
methyl 2-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528814
methyl 2-[[2-[[2-[(2-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
CID 12618654

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,5-dinitro-2-pyridinyl)amino]benzoate?
The IUPAC name of methyl 2-[(3,5-dinitro-2-pyridinyl)amino]benzoate (CID 4229234) is methyl 2-[(3,5-dinitro-2-pyridinyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(3,5-dinitro-2-pyridinyl)amino]benzoate?
The canonical SMILES for methyl 2-[(3,5-dinitro-2-pyridinyl)amino]benzoate is COC(=O)c1ccccc1Nc1ncc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[(3,5-dinitro-2-pyridinyl)amino]benzoate?
The InChIKey is IFPIGQKAVHXFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O6/c1-23-13(18)9-4-2-3-5-10(9)15-12-11(17(21)22)6-8(7-14-12)16(19)20/h2-7H,1H3,(H,14,15).
What are the key properties of methyl 2-[(3,5-dinitro-2-pyridinyl)amino]benzoate?
methyl 2-[(3,5-dinitro-2-pyridinyl)amino]benzoate has a molecular weight of 318.25 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5-dinitro-2-pyridinyl)amino]benzoate is sourced from PubChem (CID 4229234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).