2-(hydroxymethyl)-1,4,6-trimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylic acid

C17H18N2O7 — CID 57014684

IUPAC2-(hydroxymethyl)-1,4,6-trimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(C)(c2ccccc2[N+](=O)[O-])C(C(=O)O)=C(CO)N1C
InChIInChI=1S/C17H18N2O7/c1-9-13(15(21)22)17(2,10-6-4-5-7-11(10)19(25)26)14(16(23)24)12(8-20)18(9)3/h4-7,20H,8H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyPXCSRJIKLCEAKB-UHFFFAOYSA-N
MW362.34 g/mol
LogP1.49
Rot. Bonds5

About 2-(hydroxymethyl)-1,4,6-trimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylic acid

2-(hydroxymethyl)-1,4,6-trimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylic acid (PubChem CID 57014684) has the molecular formula C17H18N2O7 and a molecular weight of 362.34 g/mol. Its IUPAC name is 2-(hydroxymethyl)-1,4,6-trimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-1,4,6-trimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylic acid
PubChem CID57014684
Molecular FormulaC17H18N2O7
Molecular Weight362.34 g/mol
Exact Mass362.11
IUPAC Name2-(hydroxymethyl)-1,4,6-trimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(C)(c2ccccc2[N+](=O)[O-])C(C(=O)O)=C(CO)N1C
InChIInChI=1S/C17H18N2O7/c1-9-13(15(21)22)17(2,10-6-4-5-7-11(10)19(25)26)14(16(23)24)12(8-20)18(9)3/h4-7,20H,8H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyPXCSRJIKLCEAKB-UHFFFAOYSA-N
XLogP1.49
TPSA141.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

9-methyl-9-(2-nitrophenyl)fluorene
CID 129293080
4-(2,3-dichlorophenyl)-1,2,4,6-tetramethylpyridine-3,5-dicarboxylic acid
CID 68625844
methyl 1,2,6-trimethyl-4-(2-nitrophenyl)pyridine-4-carboxylate
CID 68938598
methanol;(2-nitrophenyl)methanol
CID 70046885
sodium;hydride;2-nitrobenzoic acid
CID 173210089
(2-nitrophenyl)methanol
CID 11923
benzene;2-nitrobenzoic acid
CID 19891435
2-benzyl-3-methyl-4-nitrobenzoic acid
CID 22321881
(3S)-1-benzyl-3-(2-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 125491766
sodium;2,6-dinitrobenzoic acid;sulfanide
CID 174749266
trans-2-O-ethyl 1-O-methyl (1R,2R)-1-(2-nitrophenyl)cyclopropane-1,2-dicarboxylate
CID 102153179
2-aminoethanol;2-nitrobenzoic acid
CID 158537748

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-1,4,6-trimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-(hydroxymethyl)-1,4,6-trimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylic acid (CID 57014684) is 2-(hydroxymethyl)-1,4,6-trimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-(hydroxymethyl)-1,4,6-trimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-(hydroxymethyl)-1,4,6-trimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(C)(c2ccccc2[N+](=O)[O-])C(C(=O)O)=C(CO)N1C.
What is the InChIKey of 2-(hydroxymethyl)-1,4,6-trimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylic acid?
The InChIKey is PXCSRJIKLCEAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O7/c1-9-13(15(21)22)17(2,10-6-4-5-7-11(10)19(25)26)14(16(23)24)12(8-20)18(9)3/h4-7,20H,8H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 2-(hydroxymethyl)-1,4,6-trimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylic acid?
2-(hydroxymethyl)-1,4,6-trimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylic acid has a molecular weight of 362.34 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-1,4,6-trimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 57014684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).