butyliodanuidyl 2,5,6-trimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;carbon dioxide

C20H24IN2O6- — CID 160581943

IUPACbutyliodanuidyl 2,5,6-trimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;carbon dioxide
SMILESCCCC[I-]OC(=O)C1=C(C)NC(C)=C(C)C1c1ccccc1[N+](=O)[O-].O=C=O
InChIInChI=1S/C19H24IN2O4.CO2/c1-5-6-11-20-26-19(23)18-14(4)21-13(3)12(2)17(18)15-9-7-8-10-16(15)22(24)25;2-1-3/h7-10,17,21H,5-6,11H2,1-4H3;/q-1;
InChIKeyDXIXDPUMYSNJKW-UHFFFAOYSA-N
MW515.32 g/mol
LogP0.61
Rot. Bonds7

About butyliodanuidyl 2,5,6-trimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;carbon dioxide

butyliodanuidyl 2,5,6-trimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;carbon dioxide (PubChem CID 160581943) has the molecular formula C20H24IN2O6- and a molecular weight of 515.32 g/mol. Its IUPAC name is butyliodanuidyl 2,5,6-trimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;carbon dioxide.

Molecular Properties

Compound Namebutyliodanuidyl 2,5,6-trimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;carbon dioxide
PubChem CID160581943
Molecular FormulaC20H24IN2O6-
Molecular Weight515.32 g/mol
Exact Mass515.07
IUPAC Namebutyliodanuidyl 2,5,6-trimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;carbon dioxide
SMILESCCCC[I-]OC(=O)C1=C(C)NC(C)=C(C)C1c1ccccc1[N+](=O)[O-].O=C=O
InChIInChI=1S/C19H24IN2O4.CO2/c1-5-6-11-20-26-19(23)18-14(4)21-13(3)12(2)17(18)15-9-7-8-10-16(15)22(24)25;2-1-3/h7-10,17,21H,5-6,11H2,1-4H3;/q-1;
InChIKeyDXIXDPUMYSNJKW-UHFFFAOYSA-N
XLogP0.61
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.32
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

hexyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
CID 14676007
octyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-ynylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
CID 14676016
3-O-ethyl 5-O-(2-methoxy-2-phenylethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923824
prop-2-enyl 5-carbamoyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 14627921
3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10364866
hexyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
CID 14676010
methyl 5-cyano-6-(diethylamino)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 134923544
dimethyl 2-((18F)fluoromethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 177410356
diethyl 2-(carbamoyloxymethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 13131588
5-O-(2-hydroxypropyl) 3-O-methyl (4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101054021
5-O-cyclopentyl 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14129938
methyl (4S)-5-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70466753

Frequently Asked Questions

What is the IUPAC name of butyliodanuidyl 2,5,6-trimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;carbon dioxide?
The IUPAC name of butyliodanuidyl 2,5,6-trimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;carbon dioxide (CID 160581943) is butyliodanuidyl 2,5,6-trimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;carbon dioxide.
What is the SMILES notation for butyliodanuidyl 2,5,6-trimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;carbon dioxide?
The canonical SMILES for butyliodanuidyl 2,5,6-trimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;carbon dioxide is CCCC[I-]OC(=O)C1=C(C)NC(C)=C(C)C1c1ccccc1[N+](=O)[O-].O=C=O.
What is the InChIKey of butyliodanuidyl 2,5,6-trimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;carbon dioxide?
The InChIKey is DXIXDPUMYSNJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24IN2O4.CO2/c1-5-6-11-20-26-19(23)18-14(4)21-13(3)12(2)17(18)15-9-7-8-10-16(15)22(24)25;2-1-3/h7-10,17,21H,5-6,11H2,1-4H3;/q-1;.
What are the key properties of butyliodanuidyl 2,5,6-trimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;carbon dioxide?
butyliodanuidyl 2,5,6-trimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;carbon dioxide has a molecular weight of 515.32 g/mol, XLogP of 0.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyliodanuidyl 2,5,6-trimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;carbon dioxide is sourced from PubChem (CID 160581943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).