1-[3-(3-methoxyphenyl)propyl]-5-nitro-2-oxopyridine-3-carbonitrile

C16H15N3O4 — CID 84584582

IUPAC1-[3-(3-methoxyphenyl)propyl]-5-nitro-2-oxopyridine-3-carbonitrile
SMILESCOc1cccc(CCCn2cc([N+](=O)[O-])cc(C#N)c2=O)c1
InChIInChI=1S/C16H15N3O4/c1-23-15-6-2-4-12(8-15)5-3-7-18-11-14(19(21)22)9-13(10-17)16(18)20/h2,4,6,8-9,11H,3,5,7H2,1H3
InChIKeyWJEJONWNJUNPCV-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.27
Rot. Bonds6

About 1-[3-(3-methoxyphenyl)propyl]-5-nitro-2-oxopyridine-3-carbonitrile

1-[3-(3-methoxyphenyl)propyl]-5-nitro-2-oxopyridine-3-carbonitrile (PubChem CID 84584582) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is 1-[3-(3-methoxyphenyl)propyl]-5-nitro-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[3-(3-methoxyphenyl)propyl]-5-nitro-2-oxopyridine-3-carbonitrile
PubChem CID84584582
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name1-[3-(3-methoxyphenyl)propyl]-5-nitro-2-oxopyridine-3-carbonitrile
SMILESCOc1cccc(CCCn2cc([N+](=O)[O-])cc(C#N)c2=O)c1
InChIInChI=1S/C16H15N3O4/c1-23-15-6-2-4-12(8-15)5-3-7-18-11-14(19(21)22)9-13(10-17)16(18)20/h2,4,6,8-9,11H,3,5,7H2,1H3
InChIKeyWJEJONWNJUNPCV-UHFFFAOYSA-N
XLogP2.27
TPSA98.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-[(3-fluoro-4-methoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 8632369
1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 737879
N-benzyl-2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-(2-phenylethyl)acetamide
CID 8632262
1-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-2-one
CID 38895977
1-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 97227082
2-[(3-methoxyphenyl)methoxymethyl]-4-nitroaniline
CID 62195249
1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride
CID 173306835
1-[3-(4-methoxyphenoxy)propyl]-5-nitropyridin-2-one
CID 38896173
ethane;2-[(3-methoxyphenyl)methyl]-1-methyl-4-nitrobenzene
CID 142085537
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 8632294
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 8632487
1-[3-(3-methoxyphenyl)propyl]-4-methylpiperazine
CID 170862318

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxyphenyl)propyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[3-(3-methoxyphenyl)propyl]-5-nitro-2-oxopyridine-3-carbonitrile (CID 84584582) is 1-[3-(3-methoxyphenyl)propyl]-5-nitro-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[3-(3-methoxyphenyl)propyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[3-(3-methoxyphenyl)propyl]-5-nitro-2-oxopyridine-3-carbonitrile is COc1cccc(CCCn2cc([N+](=O)[O-])cc(C#N)c2=O)c1.
What is the InChIKey of 1-[3-(3-methoxyphenyl)propyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The InChIKey is WJEJONWNJUNPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-23-15-6-2-4-12(8-15)5-3-7-18-11-14(19(21)22)9-13(10-17)16(18)20/h2,4,6,8-9,11H,3,5,7H2,1H3.
What are the key properties of 1-[3-(3-methoxyphenyl)propyl]-5-nitro-2-oxopyridine-3-carbonitrile?
1-[3-(3-methoxyphenyl)propyl]-5-nitro-2-oxopyridine-3-carbonitrile has a molecular weight of 313.31 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxyphenyl)propyl]-5-nitro-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 84584582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).