methyl 3-(2-nitroanilino)pyridine-4-carboxylate

C13H11N3O4 — CID 170913350

IUPACmethyl 3-(2-nitroanilino)pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O4/c1-20-13(17)9-6-7-14-8-11(9)15-10-4-2-3-5-12(10)16(18)19/h2-8,15H,1H3
InChIKeySJUHNPPHNRJQMB-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.52
Rot. Bonds4

About methyl 3-(2-nitroanilino)pyridine-4-carboxylate

methyl 3-(2-nitroanilino)pyridine-4-carboxylate (PubChem CID 170913350) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is methyl 3-(2-nitroanilino)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-nitroanilino)pyridine-4-carboxylate
PubChem CID170913350
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Namemethyl 3-(2-nitroanilino)pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O4/c1-20-13(17)9-6-7-14-8-11(9)15-10-4-2-3-5-12(10)16(18)19/h2-8,15H,1H3
InChIKeySJUHNPPHNRJQMB-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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Related Compounds

methyl 3-anilinopyridine-4-carboxylate
CID 14221935
N-(2-nitrophenyl)pyridin-4-amine
CID 2784609
methyl 2-[[2-[[2-[(2-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
CID 12618654
methyl 2-[(3,5-dinitro-2-pyridinyl)amino]benzoate
CID 4229234
methyl 3-[(5-methyl-1-phenylpyrazol-4-yl)amino]pyridine-4-carboxylate
CID 118969872
methyl 4-anilinopyridine-3-carboxylate
CID 119016910
methyl 3-[[1-(2-cyanophenyl)-3-methylpyrazol-4-yl]amino]pyridine-4-carboxylate
CID 118970275
2-nitro-N-(4-pyridin-4-yloxyphenyl)aniline
CID 146172805
methyl 2-(2-nitrobenzoyl)benzoate
CID 174908464
methyl 3-(ethenylamino)pyridine-4-carboxylate
CID 144656396
1-methoxy-3-(2-nitrophenyl)urea
CID 5118632
methyl 2-[[2-(1-methyl-4-nitropyrazol-5-yl)acetyl]amino]benzoate
CID 589555

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-nitroanilino)pyridine-4-carboxylate?
The IUPAC name of methyl 3-(2-nitroanilino)pyridine-4-carboxylate (CID 170913350) is methyl 3-(2-nitroanilino)pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-(2-nitroanilino)pyridine-4-carboxylate?
The canonical SMILES for methyl 3-(2-nitroanilino)pyridine-4-carboxylate is COC(=O)c1ccncc1Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 3-(2-nitroanilino)pyridine-4-carboxylate?
The InChIKey is SJUHNPPHNRJQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c1-20-13(17)9-6-7-14-8-11(9)15-10-4-2-3-5-12(10)16(18)19/h2-8,15H,1H3.
What are the key properties of methyl 3-(2-nitroanilino)pyridine-4-carboxylate?
methyl 3-(2-nitroanilino)pyridine-4-carboxylate 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-(2-nitroanilino)pyridine-4-carboxylate is sourced from PubChem (CID 170913350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).