ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate

C21H18N2O4 — CID 10248079

IUPACethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)cc(-c2ccccc2)nc1C
InChIInChI=1S/C21H18N2O4/c1-3-27-21(24)20-14(2)22-19(15-8-5-4-6-9-15)13-18(20)16-10-7-11-17(12-16)23(25)26/h4-13H,3H2,1-2H3
InChIKeyMLILNHXYWQBMMS-UHFFFAOYSA-N
MW362.39 g/mol
LogP4.81
Rot. Bonds5

About ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate

ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate (PubChem CID 10248079) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
PubChem CID10248079
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Nameethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)cc(-c2ccccc2)nc1C
InChIInChI=1S/C21H18N2O4/c1-3-27-21(24)20-14(2)22-19(15-8-5-4-6-9-15)13-18(20)16-10-7-11-17(12-16)23(25)26/h4-13H,3H2,1-2H3
InChIKeyMLILNHXYWQBMMS-UHFFFAOYSA-N
XLogP4.81
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl 2-(3-nitrophenyl)benzoate
CID 71742619
ethyl 2-methyl-6-(3-nitrophenyl)pyridine-3-carboxylate
CID 115917495
ethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate
CID 101440422
carbamoyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate
CID 88690561
ethyl 6-(2-fluorophenyl)-2-methyl-4-phenylpyridine-3-carboxylate
CID 132563026
ethyl 2-(3-methylphenyl)-4,6-diphenylpyridine-3-carboxylate
CID 167433740
ethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate
CID 10423662
ethyl 4-methyl-2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 47061933
ethyl 4-ethyl-2-(3-nitrophenyl)-1,3-oxazole-5-carboxylate
CID 104842760
bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 14686765
ethyl 4-methyl-6-(2-nitrophenyl)-2-phenylpyrimidine-5-carboxylate
CID 15147510
ethyl 4-[5-(3-nitrophenyl)-2H-triazol-4-yl]-1H-pyrrole-2-carboxylate
CID 135482195

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate?
The IUPAC name of ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate (CID 10248079) is ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate is CCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)cc(-c2ccccc2)nc1C.
What is the InChIKey of ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate?
The InChIKey is MLILNHXYWQBMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-3-27-21(24)20-14(2)22-19(15-8-5-4-6-9-15)13-18(20)16-10-7-11-17(12-16)23(25)26/h4-13H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate?
ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate has a molecular weight of 362.39 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate is sourced from PubChem (CID 10248079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).