methyl 2-[4-[(4-cyanophenyl)methyl]-6-methyl-3-nitro-2-oxo-1-pyridinyl]acetate

C17H15N3O5 — CID 86757064

IUPACmethyl 2-[4-[(4-cyanophenyl)methyl]-6-methyl-3-nitro-2-oxo-1-pyridinyl]acetate
SMILESCOC(=O)Cn1c(C)cc(Cc2ccc(C#N)cc2)c([N+](=O)[O-])c1=O
InChIInChI=1S/C17H15N3O5/c1-11-7-14(8-12-3-5-13(9-18)6-4-12)16(20(23)24)17(22)19(11)10-15(21)25-2/h3-7H,8,10H2,1-2H3
InChIKeyYMOXPOXAGOMFJO-UHFFFAOYSA-N
MW341.32 g/mol
LogP1.70
Rot. Bonds5

About methyl 2-[4-[(4-cyanophenyl)methyl]-6-methyl-3-nitro-2-oxo-1-pyridinyl]acetate

methyl 2-[4-[(4-cyanophenyl)methyl]-6-methyl-3-nitro-2-oxo-1-pyridinyl]acetate (PubChem CID 86757064) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is methyl 2-[4-[(4-cyanophenyl)methyl]-6-methyl-3-nitro-2-oxo-1-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-cyanophenyl)methyl]-6-methyl-3-nitro-2-oxo-1-pyridinyl]acetate
PubChem CID86757064
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Namemethyl 2-[4-[(4-cyanophenyl)methyl]-6-methyl-3-nitro-2-oxo-1-pyridinyl]acetate
SMILESCOC(=O)Cn1c(C)cc(Cc2ccc(C#N)cc2)c([N+](=O)[O-])c1=O
InChIInChI=1S/C17H15N3O5/c1-11-7-14(8-12-3-5-13(9-18)6-4-12)16(20(23)24)17(22)19(11)10-15(21)25-2/h3-7H,8,10H2,1-2H3
InChIKeyYMOXPOXAGOMFJO-UHFFFAOYSA-N
XLogP1.70
TPSA115.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 51.70
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-cyanophenyl)methyl]-6-methyl-3-nitro-2-oxo-1-pyridinyl]acetate?
The IUPAC name of methyl 2-[4-[(4-cyanophenyl)methyl]-6-methyl-3-nitro-2-oxo-1-pyridinyl]acetate (CID 86757064) is methyl 2-[4-[(4-cyanophenyl)methyl]-6-methyl-3-nitro-2-oxo-1-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[4-[(4-cyanophenyl)methyl]-6-methyl-3-nitro-2-oxo-1-pyridinyl]acetate?
The canonical SMILES for methyl 2-[4-[(4-cyanophenyl)methyl]-6-methyl-3-nitro-2-oxo-1-pyridinyl]acetate is COC(=O)Cn1c(C)cc(Cc2ccc(C#N)cc2)c([N+](=O)[O-])c1=O.
What is the InChIKey of methyl 2-[4-[(4-cyanophenyl)methyl]-6-methyl-3-nitro-2-oxo-1-pyridinyl]acetate?
The InChIKey is YMOXPOXAGOMFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-11-7-14(8-12-3-5-13(9-18)6-4-12)16(20(23)24)17(22)19(11)10-15(21)25-2/h3-7H,8,10H2,1-2H3.
What are the key properties of methyl 2-[4-[(4-cyanophenyl)methyl]-6-methyl-3-nitro-2-oxo-1-pyridinyl]acetate?
methyl 2-[4-[(4-cyanophenyl)methyl]-6-methyl-3-nitro-2-oxo-1-pyridinyl]acetate has a molecular weight of 341.32 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-cyanophenyl)methyl]-6-methyl-3-nitro-2-oxo-1-pyridinyl]acetate is sourced from PubChem (CID 86757064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).