butan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

C18H22N2O4 — CID 139622100

IUPACbutan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCC(C)OC(=O)C1=C(C)NC(C)=CC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H22N2O4/c1-5-12(3)24-18(21)17-13(4)19-11(2)9-16(17)14-7-6-8-15(10-14)20(22)23/h6-10,12,16,19H,5H2,1-4H3
InChIKeyLBXYIAXMYVTJEN-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.80
Rot. Bonds5

About butan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

butan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 139622100) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is butan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID139622100
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Namebutan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCC(C)OC(=O)C1=C(C)NC(C)=CC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H22N2O4/c1-5-12(3)24-18(21)17-13(4)19-11(2)9-16(17)14-7-6-8-15(10-14)20(22)23/h6-10,12,16,19H,5H2,1-4H3
InChIKeyLBXYIAXMYVTJEN-UHFFFAOYSA-N
XLogP3.80
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[(2R)-butan-2-yl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 27516774
3-O-[(2S)-butan-2-yl] 6-O-methyl (4S,6R,7S)-2,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 99736014
5-O-(1-cyanoethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923825
5-O-methyl 3-O-propan-2-yl 2-(fluoromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70090342
3-O-methyl 5-O-propan-2-yl 2-(hydroxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11728858
methyl 4-(2,4-dinitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 139669722
butan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3135416
bis(2-propan-2-ylsulfanylethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 4073664
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
bis(2-aminoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride
CID 70103681
3-O-methyl 5-O-propan-2-yl (4S)-2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10340038
3-O-methyl 5-O-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 87931471

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of butan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (CID 139622100) is butan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for butan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for butan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is CCC(C)OC(=O)C1=C(C)NC(C)=CC1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of butan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is LBXYIAXMYVTJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-5-12(3)24-18(21)17-13(4)19-11(2)9-16(17)14-7-6-8-15(10-14)20(22)23/h6-10,12,16,19H,5H2,1-4H3.
What are the key properties of butan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
butan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 139622100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).