3,5-dinitro-4-(pyridin-3-ylmethylamino)benzoic acid

C13H10N4O6 — CID 2854363

IUPAC3,5-dinitro-4-(pyridin-3-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(NCc2cccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10N4O6/c18-13(19)9-4-10(16(20)21)12(11(5-9)17(22)23)15-7-8-2-1-3-14-6-8/h1-6,15H,7H2,(H,18,19)
InChIKeyKUELIABHYXYLEG-UHFFFAOYSA-N
MW318.25 g/mol
LogP2.21
Rot. Bonds6

About 3,5-dinitro-4-(pyridin-3-ylmethylamino)benzoic acid

3,5-dinitro-4-(pyridin-3-ylmethylamino)benzoic acid (PubChem CID 2854363) has the molecular formula C13H10N4O6 and a molecular weight of 318.25 g/mol. Its IUPAC name is 3,5-dinitro-4-(pyridin-3-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dinitro-4-(pyridin-3-ylmethylamino)benzoic acid
PubChem CID2854363
Molecular FormulaC13H10N4O6
Molecular Weight318.25 g/mol
Exact Mass318.06
IUPAC Name3,5-dinitro-4-(pyridin-3-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(NCc2cccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10N4O6/c18-13(19)9-4-10(16(20)21)12(11(5-9)17(22)23)15-7-8-2-1-3-14-6-8/h1-6,15H,7H2,(H,18,19)
InChIKeyKUELIABHYXYLEG-UHFFFAOYSA-N
XLogP2.21
TPSA148.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

5-Nitro-2-[(3-pyridinylmethyl)amino]benzoic acid
CID 564342
3-[(Pyridin-3-ylmethyl)-amino]-benzoic acid
CID 935607
3-Nitro-4-[(3-pyridinylmethyl)amino]benzoic acid
CID 2892631
3-[(3-Nitropyridin-4-yl)amino]benzoic acid
CID 2944992
3-[(5,7-dinitroquinolin-8-yl)amino]benzoic Acid
CID 3756488
4-[(4-Pyridinylmethyl)amino]benzoic acid
CID 935163
N'-{[(4-nitrophenyl)carbonyl]oxy}pyridine-2-carboximidamide
CID 9567201
4-({3,5-Bisnitro-2-pyridinyl}amino)benzoic acid
CID 3095676
4-[(5,7-Dinitroquinolin-8-yl)amino]benzoic acid
CID 4018222
Pyridin-4-ylmethyl 4-amino-3-nitrobenzoate
CID 4840215
4-((3-Pyridinylmethyl)amino)benzoic acid
CID 151393
3-Nitro-4-(1H-pyrazol-1-YL)benzoic acid
CID 1483731

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-4-(pyridin-3-ylmethylamino)benzoic acid?
The IUPAC name of 3,5-dinitro-4-(pyridin-3-ylmethylamino)benzoic acid (CID 2854363) is 3,5-dinitro-4-(pyridin-3-ylmethylamino)benzoic acid.
What is the SMILES notation for 3,5-dinitro-4-(pyridin-3-ylmethylamino)benzoic acid?
The canonical SMILES for 3,5-dinitro-4-(pyridin-3-ylmethylamino)benzoic acid is O=C(O)c1cc([N+](=O)[O-])c(NCc2cccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-4-(pyridin-3-ylmethylamino)benzoic acid?
The InChIKey is KUELIABHYXYLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O6/c18-13(19)9-4-10(16(20)21)12(11(5-9)17(22)23)15-7-8-2-1-3-14-6-8/h1-6,15H,7H2,(H,18,19).
What are the key properties of 3,5-dinitro-4-(pyridin-3-ylmethylamino)benzoic acid?
3,5-dinitro-4-(pyridin-3-ylmethylamino)benzoic acid has a molecular weight of 318.25 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-4-(pyridin-3-ylmethylamino)benzoic acid is sourced from PubChem (CID 2854363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).