2-fluoro-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile

C12H7FN4O4 — CID 103758915

IUPAC2-fluoro-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
SMILESN#Cc1cc(Cn2cc([N+](=O)[O-])c(=O)[nH]c2=O)ccc1F
InChIInChI=1S/C12H7FN4O4/c13-9-2-1-7(3-8(9)4-14)5-16-6-10(17(20)21)11(18)15-12(16)19/h1-3,6H,5H2,(H,15,18,19)
InChIKeyLTVFCSCIKMBASC-UHFFFAOYSA-N
MW290.21 g/mol
LogP0.50
Rot. Bonds3

About 2-fluoro-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile

2-fluoro-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile (PubChem CID 103758915) has the molecular formula C12H7FN4O4 and a molecular weight of 290.21 g/mol. Its IUPAC name is 2-fluoro-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
PubChem CID103758915
Molecular FormulaC12H7FN4O4
Molecular Weight290.21 g/mol
Exact Mass290.05
IUPAC Name2-fluoro-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
SMILESN#Cc1cc(Cn2cc([N+](=O)[O-])c(=O)[nH]c2=O)ccc1F
InChIInChI=1S/C12H7FN4O4/c13-9-2-1-7(3-8(9)4-14)5-16-6-10(17(20)21)11(18)15-12(16)19/h1-3,6H,5H2,(H,15,18,19)
InChIKeyLTVFCSCIKMBASC-UHFFFAOYSA-N
XLogP0.50
TPSA121.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.21
LogP ≤ 50.50
H-Bond Donors ≤ 51
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-bromo-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63811610
5-[(5-amino-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107880872
1-[(4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63810824
1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79875215
1-[(3-fluorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63810003
1-[(3,4-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 24757187
2-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 63811773
1-[(3-chlorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63811437
1-[(5-bromo-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63810493
1-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63810817
1-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 2823148
3-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]pyridine-2-carbonitrile
CID 63812432

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile (CID 103758915) is 2-fluoro-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile is N#Cc1cc(Cn2cc([N+](=O)[O-])c(=O)[nH]c2=O)ccc1F.
What is the InChIKey of 2-fluoro-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile?
The InChIKey is LTVFCSCIKMBASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN4O4/c13-9-2-1-7(3-8(9)4-14)5-16-6-10(17(20)21)11(18)15-12(16)19/h1-3,6H,5H2,(H,15,18,19).
What are the key properties of 2-fluoro-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile?
2-fluoro-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile has a molecular weight of 290.21 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 103758915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).