2-amino-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid

C13H11N3O6 — CID 21486008

IUPAC2-amino-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESNC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=CN1
InChIInChI=1S/C13H11N3O6/c14-11-10(13(19)20)9(8(5-15-11)12(17)18)6-2-1-3-7(4-6)16(21)22/h1-5,9,15H,14H2,(H,17,18)(H,19,20)
InChIKeyLYHMHDVXIRUTKC-UHFFFAOYSA-N
MW305.25 g/mol
LogP0.50
Rot. Bonds4

About 2-amino-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid

2-amino-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 21486008) has the molecular formula C13H11N3O6 and a molecular weight of 305.25 g/mol. Its IUPAC name is 2-amino-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID21486008
Molecular FormulaC13H11N3O6
Molecular Weight305.25 g/mol
Exact Mass305.06
IUPAC Name2-amino-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESNC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=CN1
InChIInChI=1S/C13H11N3O6/c14-11-10(13(19)20)9(8(5-15-11)12(17)18)6-2-1-3-7(4-6)16(21)22/h1-5,9,15H,14H2,(H,17,18)(H,19,20)
InChIKeyLYHMHDVXIRUTKC-UHFFFAOYSA-N
XLogP0.50
TPSA155.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 50.50
H-Bond Donors ≤ 54
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

(4S)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 141094935
1-amino-2-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 141094936
2-methyl-4-(3-nitrophenyl)-1-[(2-nitrophenyl)methyl]-4H-pyridine-3,5-dicarboxylic acid
CID 150974896
dibenzyl 4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 5227652
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
6-ethyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylic acid
CID 21163002
5-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 143152794
5-diethylphosphanyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 70042847
hydrazine;4-(3-nitrophenyl)-6-phenyl-1,4-dihydropyridazine-3,5-dicarboxylic acid;hydrate
CID 161433795
1-(3,3-diphenylpropyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 69426872
(3R,4S)-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 56972023
2-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid
CID 175060204

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 21486008) is 2-amino-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid is NC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=CN1.
What is the InChIKey of 2-amino-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is LYHMHDVXIRUTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O6/c14-11-10(13(19)20)9(8(5-15-11)12(17)18)6-2-1-3-7(4-6)16(21)22/h1-5,9,15H,14H2,(H,17,18)(H,19,20).
What are the key properties of 2-amino-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
2-amino-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 305.25 g/mol, XLogP of 0.50, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 21486008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).