[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxy-3-nitrophenyl] acetate

C17H15N3O6 — CID 168586218

IUPAC[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxy-3-nitrophenyl] acetate
SMILESCCOc1c(OC(C)=O)ccc(-c2cc(C)[nH]c(=O)c2C#N)c1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O6/c1-4-25-16-14(26-10(3)21)6-5-11(15(16)20(23)24)12-7-9(2)19-17(22)13(12)8-18/h5-7H,4H2,1-3H3,(H,19,22)
InChIKeyMOUARRVXHWIHHA-UHFFFAOYSA-N
MW357.32 g/mol
LogP2.45
Rot. Bonds5

About [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxy-3-nitrophenyl] acetate

[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxy-3-nitrophenyl] acetate (PubChem CID 168586218) has the molecular formula C17H15N3O6 and a molecular weight of 357.32 g/mol. Its IUPAC name is [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxy-3-nitrophenyl] acetate.

Molecular Properties

Compound Name[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxy-3-nitrophenyl] acetate
PubChem CID168586218
Molecular FormulaC17H15N3O6
Molecular Weight357.32 g/mol
Exact Mass357.10
IUPAC Name[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxy-3-nitrophenyl] acetate
SMILESCCOc1c(OC(C)=O)ccc(-c2cc(C)[nH]c(=O)c2C#N)c1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O6/c1-4-25-16-14(26-10(3)21)6-5-11(15(16)20(23)24)12-7-9(2)19-17(22)13(12)8-18/h5-7H,4H2,1-3H3,(H,19,22)
InChIKeyMOUARRVXHWIHHA-UHFFFAOYSA-N
XLogP2.45
TPSA135.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 52.45
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-6-ethoxyphenyl] acetate
CID 168586465
2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-nitrobenzoic acid
CID 168584576
4-(3-ethoxy-4-methylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584806
4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 82639427
6-methyl-4-[2-[(4-nitrophenyl)methoxy]phenyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 168586968
4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168587101
6-methyl-4-(2-methyl-4-propoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 168585037
[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 2-chlorobenzoate
CID 168586600
ethyl 4-[4-bromo-2-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]butanoate
CID 168586430
4-[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586012
[2-butoxy-3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methylphenyl]boronic acid
CID 168585330
[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-iodo-6-methoxyphenyl] acetate
CID 168586466

Frequently Asked Questions

What is the IUPAC name of [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxy-3-nitrophenyl] acetate?
The IUPAC name of [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxy-3-nitrophenyl] acetate (CID 168586218) is [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxy-3-nitrophenyl] acetate.
What is the SMILES notation for [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxy-3-nitrophenyl] acetate?
The canonical SMILES for [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxy-3-nitrophenyl] acetate is CCOc1c(OC(C)=O)ccc(-c2cc(C)[nH]c(=O)c2C#N)c1[N+](=O)[O-].
What is the InChIKey of [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxy-3-nitrophenyl] acetate?
The InChIKey is MOUARRVXHWIHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O6/c1-4-25-16-14(26-10(3)21)6-5-11(15(16)20(23)24)12-7-9(2)19-17(22)13(12)8-18/h5-7H,4H2,1-3H3,(H,19,22).
What are the key properties of [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxy-3-nitrophenyl] acetate?
[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxy-3-nitrophenyl] acetate has a molecular weight of 357.32 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxy-3-nitrophenyl] acetate is sourced from PubChem (CID 168586218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).