dimethyl (2R)-4,6-dimethyl-2-(2-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate

C17H18N2O6 — CID 779837

IUPACdimethyl (2R)-4,6-dimethyl-2-(2-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N[C@H](c2ccccc2[N+](=O)[O-])C(C(=O)OC)=C1C
InChIInChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)10(2)18-15(14(9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3/t15-/m1/s1
InChIKeyWUAMNDZWHCYHPZ-OAHLLOKOSA-N
MW346.34 g/mol
LogP2.18
Rot. Bonds4

About dimethyl (2R)-4,6-dimethyl-2-(2-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate

dimethyl (2R)-4,6-dimethyl-2-(2-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate (PubChem CID 779837) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is dimethyl (2R)-4,6-dimethyl-2-(2-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R)-4,6-dimethyl-2-(2-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate
PubChem CID779837
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Namedimethyl (2R)-4,6-dimethyl-2-(2-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N[C@H](c2ccccc2[N+](=O)[O-])C(C(=O)OC)=C1C
InChIInChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)10(2)18-15(14(9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3/t15-/m1/s1
InChIKeyWUAMNDZWHCYHPZ-OAHLLOKOSA-N
XLogP2.18
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 6-methyl-2,4-bis(2-nitrophenyl)-1,2,3,4-tetrahydropyridine-5-carboxylate
CID 14833444
methyl 3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4280177
5-O-cyclopentyl 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14129938
dimethyl 2-((18F)fluoromethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 177410356
propan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 931263
2-methoxyethyl 6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21235412
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 10914985
3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10364866
methyl (6S)-3-(2,5-dimethylphenyl)-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650441
5-O-(2-hydroxypropyl) 3-O-methyl (4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101054021
methyl 5-(furan-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70465706
1-carboxyoxypropan-2-yl hydrogen carbonate;dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 173365526

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-4,6-dimethyl-2-(2-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl (2R)-4,6-dimethyl-2-(2-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate (CID 779837) is dimethyl (2R)-4,6-dimethyl-2-(2-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl (2R)-4,6-dimethyl-2-(2-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl (2R)-4,6-dimethyl-2-(2-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)N[C@H](c2ccccc2[N+](=O)[O-])C(C(=O)OC)=C1C.
What is the InChIKey of dimethyl (2R)-4,6-dimethyl-2-(2-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate?
The InChIKey is WUAMNDZWHCYHPZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)10(2)18-15(14(9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3/t15-/m1/s1.
What are the key properties of dimethyl (2R)-4,6-dimethyl-2-(2-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate?
dimethyl (2R)-4,6-dimethyl-2-(2-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate has a molecular weight of 346.34 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-4,6-dimethyl-2-(2-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 779837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).