bis(2,3-dihydroxypropyl) 1,2-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate

C21H26N2O10 — CID 70357869

IUPACbis(2,3-dihydroxypropyl) 1,2-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCC(O)CO)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC(O)CO)=CN1C
InChIInChI=1S/C21H26N2O10/c1-12-18(21(29)33-11-16(27)9-25)19(13-4-3-5-14(6-13)23(30)31)17(7-22(12)2)20(28)32-10-15(26)8-24/h3-7,15-16,19,24-27H,8-11H2,1-2H3
InChIKeyMHWNOHDVFGQFCP-UHFFFAOYSA-N
MW466.44 g/mol
LogP-0.43
Rot. Bonds10

About bis(2,3-dihydroxypropyl) 1,2-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate

bis(2,3-dihydroxypropyl) 1,2-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 70357869) has the molecular formula C21H26N2O10 and a molecular weight of 466.44 g/mol. Its IUPAC name is bis(2,3-dihydroxypropyl) 1,2-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(2,3-dihydroxypropyl) 1,2-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID70357869
Molecular FormulaC21H26N2O10
Molecular Weight466.44 g/mol
Exact Mass466.16
IUPAC Namebis(2,3-dihydroxypropyl) 1,2-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCC(O)CO)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC(O)CO)=CN1C
InChIInChI=1S/C21H26N2O10/c1-12-18(21(29)33-11-16(27)9-25)19(13-4-3-5-14(6-13)23(30)31)17(7-22(12)2)20(28)32-10-15(26)8-24/h3-7,15-16,19,24-27H,8-11H2,1-2H3
InChIKeyMHWNOHDVFGQFCP-UHFFFAOYSA-N
XLogP-0.43
TPSA179.90 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.44
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 3039506
diethyl 4-(3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
CID 3995516
3-O-ethyl 5-O-methyl 1-methyl-4-(3-nitrophenyl)-2-[(E)-3-oxo-3-phenylprop-1-enyl]-4H-pyridine-3,5-dicarboxylate
CID 70388043
1-amino-2-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 141094936
diethyl 2-(2,3-dihydroxypropylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19831130
sodium 1-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridin-1-yl]propane-1-sulfonic acid
CID 23666616
diethyl 2,6-dimethyl-4-(3-nitrophenyl)-1-[(E)-1-propanoyloxyprop-1-enyl]-4H-pyridine-3,5-dicarboxylate
CID 21437219
diethyl 2,6-dimethyl-4-(3-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-4H-pyridine-3,5-dicarboxylate
CID 12529081
3-O-methyl 5-O-(2-methylpropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846138
diethyl 2-(2-aminoethylsulfinyl)-1,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 70100048
(4S)-1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-(propanoyloxymethoxycarbonyl)-4H-pyridine-3-carboxylic acid
CID 15004130
3-O-(2-methoxyethyl) 5-O-propan-2-yl 1-ethyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate;yttrium
CID 161228370

Frequently Asked Questions

What is the IUPAC name of bis(2,3-dihydroxypropyl) 1,2-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of bis(2,3-dihydroxypropyl) 1,2-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (CID 70357869) is bis(2,3-dihydroxypropyl) 1,2-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(2,3-dihydroxypropyl) 1,2-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for bis(2,3-dihydroxypropyl) 1,2-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is CC1=C(C(=O)OCC(O)CO)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC(O)CO)=CN1C.
What is the InChIKey of bis(2,3-dihydroxypropyl) 1,2-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is MHWNOHDVFGQFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O10/c1-12-18(21(29)33-11-16(27)9-25)19(13-4-3-5-14(6-13)23(30)31)17(7-22(12)2)20(28)32-10-15(26)8-24/h3-7,15-16,19,24-27H,8-11H2,1-2H3.
What are the key properties of bis(2,3-dihydroxypropyl) 1,2-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
bis(2,3-dihydroxypropyl) 1,2-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 466.44 g/mol, XLogP of -0.43, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dihydroxypropyl) 1,2-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 70357869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).