1-[(3-fluoro-4-methoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile

C14H10FN3O4 — CID 8632369

IUPAC1-[(3-fluoro-4-methoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile
SMILESCOc1ccc(Cn2cc([N+](=O)[O-])cc(C#N)c2=O)cc1F
InChIInChI=1S/C14H10FN3O4/c1-22-13-3-2-9(4-12(13)15)7-17-8-11(18(20)21)5-10(6-16)14(17)19/h2-5,8H,7H2,1H3
InChIKeyGQBNWNIOFMCBLL-UHFFFAOYSA-N
MW303.25 g/mol
LogP1.82
Rot. Bonds4

About 1-[(3-fluoro-4-methoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile

1-[(3-fluoro-4-methoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile (PubChem CID 8632369) has the molecular formula C14H10FN3O4 and a molecular weight of 303.25 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile
PubChem CID8632369
Molecular FormulaC14H10FN3O4
Molecular Weight303.25 g/mol
Exact Mass303.07
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile
SMILESCOc1ccc(Cn2cc([N+](=O)[O-])cc(C#N)c2=O)cc1F
InChIInChI=1S/C14H10FN3O4/c1-22-13-3-2-9(4-12(13)15)7-17-8-11(18(20)21)5-10(6-16)14(17)19/h2-5,8H,7H2,1H3
InChIKeyGQBNWNIOFMCBLL-UHFFFAOYSA-N
XLogP1.82
TPSA98.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 51.82
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-(3-methoxyphenyl)propyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 84584582
1-[(3-fluoro-4-methoxyphenyl)methyl]indole-4-carbonitrile
CID 107919109
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-nitroaniline
CID 31920907
5-[(3-fluoro-4-methoxyphenyl)methylamino]-2-nitrobenzonitrile
CID 75508443
4-[1-chloro-2-(4-nitrophenyl)ethyl]-2-fluoro-1-methoxybenzene
CID 63017008
1-[(3-fluoro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595718
2-[(3-fluoro-4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 8534779
1-ethyl-3-[(2-methoxy-5-nitrophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 24619101
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpyridin-2-one
CID 113232235
4-(chloromethyl)-2-fluoro-1-(2-methoxy-5-nitrophenoxy)benzene
CID 61031938
5-chloro-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile
CID 133302007
2-[[1-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonyl]-(2-nitrooxyethyl)amino]ethyl nitrate
CID 10185908

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile (CID 8632369) is 1-[(3-fluoro-4-methoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile is COc1ccc(Cn2cc([N+](=O)[O-])cc(C#N)c2=O)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The InChIKey is GQBNWNIOFMCBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O4/c1-22-13-3-2-9(4-12(13)15)7-17-8-11(18(20)21)5-10(6-16)14(17)19/h2-5,8H,7H2,1H3.
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile?
1-[(3-fluoro-4-methoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile has a molecular weight of 303.25 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 8632369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).