ethyl 2-(chloromethyl)-5-cyano-6-methyl-4-(3-nitrophenyl)pyridine-3-carboxylate

C17H14ClN3O4 — CID 19857278

IUPACethyl 2-(chloromethyl)-5-cyano-6-methyl-4-(3-nitrophenyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(CCl)nc(C)c(C#N)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14ClN3O4/c1-3-25-17(22)16-14(8-18)20-10(2)13(9-19)15(16)11-5-4-6-12(7-11)21(23)24/h4-7H,3,8H2,1-2H3
InChIKeyPTWLMIRODWVILL-UHFFFAOYSA-N
MW359.77 g/mol
LogP3.75
Rot. Bonds5

About ethyl 2-(chloromethyl)-5-cyano-6-methyl-4-(3-nitrophenyl)pyridine-3-carboxylate

ethyl 2-(chloromethyl)-5-cyano-6-methyl-4-(3-nitrophenyl)pyridine-3-carboxylate (PubChem CID 19857278) has the molecular formula C17H14ClN3O4 and a molecular weight of 359.77 g/mol. Its IUPAC name is ethyl 2-(chloromethyl)-5-cyano-6-methyl-4-(3-nitrophenyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(chloromethyl)-5-cyano-6-methyl-4-(3-nitrophenyl)pyridine-3-carboxylate
PubChem CID19857278
Molecular FormulaC17H14ClN3O4
Molecular Weight359.77 g/mol
Exact Mass359.07
IUPAC Nameethyl 2-(chloromethyl)-5-cyano-6-methyl-4-(3-nitrophenyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(CCl)nc(C)c(C#N)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14ClN3O4/c1-3-25-17(22)16-14(8-18)20-10(2)13(9-19)15(16)11-5-4-6-12(7-11)21(23)24/h4-7H,3,8H2,1-2H3
InChIKeyPTWLMIRODWVILL-UHFFFAOYSA-N
XLogP3.75
TPSA106.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-O-ethyl 5-O-methyl 2-(2-aminoethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 10071515
ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
CID 10248079
ethyl 2-methyl-6-(3-nitrophenyl)pyridine-3-carboxylate
CID 115917495
bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 14686765
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 5-cyano-4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
CID 12550723
ethyl 2-amino-5-bromo-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 11057744
ethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate
CID 101440422
ethyl 4-ethyl-2-(3-nitrophenyl)-1,3-oxazole-5-carboxylate
CID 104842760
ethyl 2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 54007539
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(chloromethyl)-5-cyano-6-methyl-4-(3-nitrophenyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 2-(chloromethyl)-5-cyano-6-methyl-4-(3-nitrophenyl)pyridine-3-carboxylate (CID 19857278) is ethyl 2-(chloromethyl)-5-cyano-6-methyl-4-(3-nitrophenyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(chloromethyl)-5-cyano-6-methyl-4-(3-nitrophenyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(chloromethyl)-5-cyano-6-methyl-4-(3-nitrophenyl)pyridine-3-carboxylate is CCOC(=O)c1c(CCl)nc(C)c(C#N)c1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-(chloromethyl)-5-cyano-6-methyl-4-(3-nitrophenyl)pyridine-3-carboxylate?
The InChIKey is PTWLMIRODWVILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O4/c1-3-25-17(22)16-14(8-18)20-10(2)13(9-19)15(16)11-5-4-6-12(7-11)21(23)24/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 2-(chloromethyl)-5-cyano-6-methyl-4-(3-nitrophenyl)pyridine-3-carboxylate?
ethyl 2-(chloromethyl)-5-cyano-6-methyl-4-(3-nitrophenyl)pyridine-3-carboxylate has a molecular weight of 359.77 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(chloromethyl)-5-cyano-6-methyl-4-(3-nitrophenyl)pyridine-3-carboxylate is sourced from PubChem (CID 19857278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).