3,5-dinitro-2-(pyridin-3-ylmethylamino)benzoic acid

C13H10N4O6 — CID 2838912

IUPAC3,5-dinitro-2-(pyridin-3-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NCc1cccnc1
InChIInChI=1S/C13H10N4O6/c18-13(19)10-4-9(16(20)21)5-11(17(22)23)12(10)15-7-8-2-1-3-14-6-8/h1-6,15H,7H2,(H,18,19)
InChIKeyIFIAYXKKGYKTGN-UHFFFAOYSA-N
MW318.25 g/mol
LogP2.21
Rot. Bonds6

About 3,5-dinitro-2-(pyridin-3-ylmethylamino)benzoic acid

3,5-dinitro-2-(pyridin-3-ylmethylamino)benzoic acid (PubChem CID 2838912) has the molecular formula C13H10N4O6 and a molecular weight of 318.25 g/mol. Its IUPAC name is 3,5-dinitro-2-(pyridin-3-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dinitro-2-(pyridin-3-ylmethylamino)benzoic acid
PubChem CID2838912
Molecular FormulaC13H10N4O6
Molecular Weight318.25 g/mol
Exact Mass318.06
IUPAC Name3,5-dinitro-2-(pyridin-3-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NCc1cccnc1
InChIInChI=1S/C13H10N4O6/c18-13(19)10-4-9(16(20)21)5-11(17(22)23)12(10)15-7-8-2-1-3-14-6-8/h1-6,15H,7H2,(H,18,19)
InChIKeyIFIAYXKKGYKTGN-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

2-(3-hydroxypropylamino)-3,5-dinitrobenzoic acid
CID 2834890
N-[(2,4-dinitrophenyl)methyl]-1-pyridin-3-ylmethanamine
CID 66222624
3-iodo-4-nitro-N-(pyridin-3-ylmethyl)aniline
CID 47277007
4-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine
CID 114071056
6-methyl-5-nitro-N-(pyridin-3-ylmethyl)pyridin-2-amine
CID 80718550
2-(5-carboxypentylamino)-3,5-dinitrobenzoic acid
CID 3111363
2,6-dichloro-4-nitro-N-(2-pyridin-3-ylethyl)aniline
CID 104917126
2,4-dimethyl-5-nitro-N-(pyridin-3-ylmethyl)aniline
CID 104757609
N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzamide
CID 78969725
2-(pyridin-3-ylmethylamino)benzoic acid;dihydrochloride
CID 17059960
2-(4-ethylanilino)-3,5-dinitrobenzoic acid
CID 132591570
2-chloro-4-(pyridin-3-ylmethylamino)benzoic acid
CID 16767368

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-2-(pyridin-3-ylmethylamino)benzoic acid?
The IUPAC name of 3,5-dinitro-2-(pyridin-3-ylmethylamino)benzoic acid (CID 2838912) is 3,5-dinitro-2-(pyridin-3-ylmethylamino)benzoic acid.
What is the SMILES notation for 3,5-dinitro-2-(pyridin-3-ylmethylamino)benzoic acid?
The canonical SMILES for 3,5-dinitro-2-(pyridin-3-ylmethylamino)benzoic acid is O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NCc1cccnc1.
What is the InChIKey of 3,5-dinitro-2-(pyridin-3-ylmethylamino)benzoic acid?
The InChIKey is IFIAYXKKGYKTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O6/c18-13(19)10-4-9(16(20)21)5-11(17(22)23)12(10)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-2-(pyridin-3-ylmethylamino)benzoic acid?
3,5-dinitro-2-(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-2-(pyridin-3-ylmethylamino)benzoic acid is sourced from PubChem (CID 2838912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).