methyl 5-(5,5-diethyl-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate

C22H28N2O7P+ — CID 56617235

IUPACmethyl 5-(5,5-diethyl-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate
SMILESCCC1(CC)CO[P+](O)(c2c(C)nc(C)c(C(=O)OC)c2-c2ccccc2[N+](=O)[O-])OC1
InChIInChI=1S/C22H28N2O7P/c1-6-22(7-2)12-30-32(28,31-13-22)20-15(4)23-14(3)18(21(25)29-5)19(20)16-10-8-9-11-17(16)24(26)27/h8-11,28H,6-7,12-13H2,1-5H3/q+1
InChIKeyVEVJHPGOOFHSPC-UHFFFAOYSA-N
MW463.45 g/mol
LogP4.29
Rot. Bonds6

About methyl 5-(5,5-diethyl-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate

methyl 5-(5,5-diethyl-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate (PubChem CID 56617235) has the molecular formula C22H28N2O7P+ and a molecular weight of 463.45 g/mol. Its IUPAC name is methyl 5-(5,5-diethyl-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(5,5-diethyl-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate
PubChem CID56617235
Molecular FormulaC22H28N2O7P+
Molecular Weight463.45 g/mol
Exact Mass463.16
IUPAC Namemethyl 5-(5,5-diethyl-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate
SMILESCCC1(CC)CO[P+](O)(c2c(C)nc(C)c(C(=O)OC)c2-c2ccccc2[N+](=O)[O-])OC1
InChIInChI=1S/C22H28N2O7P/c1-6-22(7-2)12-30-32(28,31-13-22)20-15(4)23-14(3)18(21(25)29-5)19(20)16-10-8-9-11-17(16)24(26)27/h8-11,28H,6-7,12-13H2,1-5H3/q+1
InChIKeyVEVJHPGOOFHSPC-UHFFFAOYSA-N
XLogP4.29
TPSA121.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(2-hydroxy-5-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate
CID 57015536
methyl 5-(3-hydroxy-2,4-dioxa-3-phosphoniaspiro[5.5]undecan-3-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate
CID 56639492
methyl 2,4-dimethyl-5-(2-nitrophenyl)-6-oxopyran-3-carboxylate
CID 132600613
2-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(pyridin-4-ylmethylcarbamoyl)pyridine-3-carboxylate
CID 163381594
2-propoxyethyl 5-(2-hydroxy-4,4,5,5-tetramethyl-1,3,2-dioxaphospholan-2-ium-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate
CID 56623023
ethyl 2-methyl-4-(2-nitrophenyl)-1,3-oxazole-5-carboxylate
CID 153385827
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 10914985
ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619292
ethyl 4-methyl-6-(2-nitrophenyl)-2-phenylpyrimidine-5-carboxylate
CID 15147510
5-ethyl-3-methoxycarbonyl-6-methyl-4-(2-nitrophenyl)-4,6-dihydro-1H-pyridazine-5-carboxylic acid
CID 70575262
ethyl 5-methyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 116526243
1-O-[2-(dimethylamino)ethyl] 3-O-methyl 4-hydroxy-6-methyl-2-(2-nitrophenyl)benzene-1,3-dicarboxylate
CID 15680744

Frequently Asked Questions

What is the IUPAC name of methyl 5-(5,5-diethyl-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-(5,5-diethyl-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate (CID 56617235) is methyl 5-(5,5-diethyl-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-(5,5-diethyl-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-(5,5-diethyl-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate is CCC1(CC)CO[P+](O)(c2c(C)nc(C)c(C(=O)OC)c2-c2ccccc2[N+](=O)[O-])OC1.
What is the InChIKey of methyl 5-(5,5-diethyl-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate?
The InChIKey is VEVJHPGOOFHSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O7P/c1-6-22(7-2)12-30-32(28,31-13-22)20-15(4)23-14(3)18(21(25)29-5)19(20)16-10-8-9-11-17(16)24(26)27/h8-11,28H,6-7,12-13H2,1-5H3/q+1.
What are the key properties of methyl 5-(5,5-diethyl-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate?
methyl 5-(5,5-diethyl-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate has a molecular weight of 463.45 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5,5-diethyl-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate is sourced from PubChem (CID 56617235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).