3-(3-bromobutyl)-2,6-dimethyl-4-(3-nitrophenyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid

C19H23BrN2O6 — CID 57288325

IUPAC3-(3-bromobutyl)-2,6-dimethyl-4-(3-nitrophenyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid
SMILESCC1=NC(C)C(CCC(C)Br)(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C1C(=O)O
InChIInChI=1S/C19H23BrN2O6/c1-10(20)7-8-19(18(25)26)12(3)21-11(2)15(17(23)24)16(19)13-5-4-6-14(9-13)22(27)28/h4-6,9-10,12,15-16H,7-8H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyPPYWYEDUMNJBFE-UHFFFAOYSA-N
MW455.31 g/mol
LogP3.88
Rot. Bonds7

About 3-(3-bromobutyl)-2,6-dimethyl-4-(3-nitrophenyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid

3-(3-bromobutyl)-2,6-dimethyl-4-(3-nitrophenyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid (PubChem CID 57288325) has the molecular formula C19H23BrN2O6 and a molecular weight of 455.31 g/mol. Its IUPAC name is 3-(3-bromobutyl)-2,6-dimethyl-4-(3-nitrophenyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name3-(3-bromobutyl)-2,6-dimethyl-4-(3-nitrophenyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid
PubChem CID57288325
Molecular FormulaC19H23BrN2O6
Molecular Weight455.31 g/mol
Exact Mass454.07
IUPAC Name3-(3-bromobutyl)-2,6-dimethyl-4-(3-nitrophenyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid
SMILESCC1=NC(C)C(CCC(C)Br)(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C1C(=O)O
InChIInChI=1S/C19H23BrN2O6/c1-10(20)7-8-19(18(25)26)12(3)21-11(2)15(17(23)24)16(19)13-5-4-6-14(9-13)22(27)28/h4-6,9-10,12,15-16H,7-8H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyPPYWYEDUMNJBFE-UHFFFAOYSA-N
XLogP3.88
TPSA130.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-diethyl-6-methyl-4-(3-nitrophenyl)piperidine-2,3,5-tricarboxylic acid
CID 57214047
3-(2-methoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-ylpiperidine-3,5-dicarboxylic acid
CID 57271111
3-ethyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid
CID 57041012
bis(2-propan-2-ylsulfanylethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 4073664
2-(1-bromo-2-methylpropyl)-1-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid
CID 69372812
2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propan-2-ylsulfanylethoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid
CID 70082601
5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937167
diethyl 4-(3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
CID 3995516
5-O-(2-methoxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54326746
(1R,2R,3R)-2-(3-bromo-4-nitrophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid
CID 90198643
3-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
CID 19017600
(4S)-3-acetyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydroindeno[1,2-b]pyridin-5-one
CID 7241233

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromobutyl)-2,6-dimethyl-4-(3-nitrophenyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 3-(3-bromobutyl)-2,6-dimethyl-4-(3-nitrophenyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid (CID 57288325) is 3-(3-bromobutyl)-2,6-dimethyl-4-(3-nitrophenyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 3-(3-bromobutyl)-2,6-dimethyl-4-(3-nitrophenyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 3-(3-bromobutyl)-2,6-dimethyl-4-(3-nitrophenyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid is CC1=NC(C)C(CCC(C)Br)(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C1C(=O)O.
What is the InChIKey of 3-(3-bromobutyl)-2,6-dimethyl-4-(3-nitrophenyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid?
The InChIKey is PPYWYEDUMNJBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O6/c1-10(20)7-8-19(18(25)26)12(3)21-11(2)15(17(23)24)16(19)13-5-4-6-14(9-13)22(27)28/h4-6,9-10,12,15-16H,7-8H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 3-(3-bromobutyl)-2,6-dimethyl-4-(3-nitrophenyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid?
3-(3-bromobutyl)-2,6-dimethyl-4-(3-nitrophenyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid has a molecular weight of 455.31 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromobutyl)-2,6-dimethyl-4-(3-nitrophenyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 57288325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).