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

C12H8N4O4 — CID 63811773

IUPAC2-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C12H8N4O4/c13-5-8-3-1-2-4-9(8)6-15-7-10(16(19)20)11(17)14-12(15)18/h1-4,7H,6H2,(H,14,17,18)
InChIKeyPQRYZVJASJNACK-UHFFFAOYSA-N
MW272.22 g/mol
LogP0.36
Rot. Bonds3

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

2-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile (PubChem CID 63811773) has the molecular formula C12H8N4O4 and a molecular weight of 272.22 g/mol. Its IUPAC name is 2-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
PubChem CID63811773
Molecular FormulaC12H8N4O4
Molecular Weight272.22 g/mol
Exact Mass272.05
IUPAC Name2-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C12H8N4O4/c13-5-8-3-1-2-4-9(8)6-15-7-10(16(19)20)11(17)14-12(15)18/h1-4,7H,6H2,(H,14,17,18)
InChIKeyPQRYZVJASJNACK-UHFFFAOYSA-N
XLogP0.36
TPSA121.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 50.36
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'}

Analyze 2-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]pyridine-2-carbonitrile
CID 63812432
2-fluoro-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 103758915
1-[(4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63810824
5-nitro-1-(3-phenylpropyl)pyrimidine-2,4-dione
CID 63811604
1-[(5-bromo-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63810493
1-[(3-fluorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63810003
1-[(3-chlorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63811437
1-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63810817
5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]furan-2-carboxylic acid
CID 63799571
1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione
CID 63800122
2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate
CID 7175713
2-(nitromethyl)benzonitrile
CID 23353375

Frequently Asked Questions

What is the IUPAC name of 2-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile?
The IUPAC name of 2-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile (CID 63811773) is 2-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile is N#Cc1ccccc1Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O.
What is the InChIKey of 2-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile?
The InChIKey is PQRYZVJASJNACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O4/c13-5-8-3-1-2-4-9(8)6-15-7-10(16(19)20)11(17)14-12(15)18/h1-4,7H,6H2,(H,14,17,18).
What are the key properties of 2-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile?
2-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile has a molecular weight of 272.22 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 63811773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).