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

C24H24N2O7P+ — CID 57015536

IUPACmethyl 5-(2-hydroxy-5-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C)nc(C)c([P+]2(O)OCC(c3ccccc3)CO2)c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H24N2O7P/c1-15-21(24(27)31-3)22(19-11-7-8-12-20(19)26(28)29)23(16(2)25-15)34(30)32-13-18(14-33-34)17-9-5-4-6-10-17/h4-12,18,30H,13-14H2,1-3H3/q+1
InChIKeyKDGNRGNYTUWCGP-UHFFFAOYSA-N
MW483.44 g/mol
LogP4.27
Rot. Bonds5

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

methyl 5-(2-hydroxy-5-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate (PubChem CID 57015536) has the molecular formula C24H24N2O7P+ and a molecular weight of 483.44 g/mol. Its IUPAC name is methyl 5-(2-hydroxy-5-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-hydroxy-5-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate
PubChem CID57015536
Molecular FormulaC24H24N2O7P+
Molecular Weight483.44 g/mol
Exact Mass483.13
IUPAC Namemethyl 5-(2-hydroxy-5-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C)nc(C)c([P+]2(O)OCC(c3ccccc3)CO2)c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H24N2O7P/c1-15-21(24(27)31-3)22(19-11-7-8-12-20(19)26(28)29)23(16(2)25-15)34(30)32-13-18(14-33-34)17-9-5-4-6-10-17/h4-12,18,30H,13-14H2,1-3H3/q+1
InChIKeyKDGNRGNYTUWCGP-UHFFFAOYSA-N
XLogP4.27
TPSA121.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.44
LogP ≤ 54.27
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-(5,5-diethyl-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate
CID 56617235
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
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 10914985
methyl 5-acetyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 106696548
methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid
CID 158472123
ethyl 4-methyl-6-(2-nitrophenyl)-2-phenylpyrimidine-5-carboxylate
CID 15147510
ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619292
dimethyl 2,6-dimethyl-4-(3-phenoxyphenyl)pyridine-3,5-dicarboxylate
CID 19232495
2-amino-N,4-dimethyl-6-(2-nitrophenyl)pyrimidine-5-carboxamide
CID 54853757
5-methoxycarbonyl-3,6-dimethyl-4-(2-nitrosophenyl)pyridine-2-carboxylic acid
CID 174688766

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-hydroxy-5-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate?
The IUPAC name of 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) is methyl 5-(2-hydroxy-5-phenyl-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-(2-hydroxy-5-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-(2-hydroxy-5-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate is COC(=O)c1c(C)nc(C)c([P+]2(O)OCC(c3ccccc3)CO2)c1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-(2-hydroxy-5-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate?
The InChIKey is KDGNRGNYTUWCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O7P/c1-15-21(24(27)31-3)22(19-11-7-8-12-20(19)26(28)29)23(16(2)25-15)34(30)32-13-18(14-33-34)17-9-5-4-6-10-17/h4-12,18,30H,13-14H2,1-3H3/q+1.
What are the key properties of methyl 5-(2-hydroxy-5-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate?
methyl 5-(2-hydroxy-5-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate has a molecular weight of 483.44 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-hydroxy-5-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate is sourced from PubChem (CID 57015536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).