1-[(3-chlorophenyl)methyl]-5-nitropyrimidine-2,4-dione

C11H8ClN3O4 — CID 63811437

IUPAC1-[(3-chlorophenyl)methyl]-5-nitropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8ClN3O4/c12-8-3-1-2-7(4-8)5-14-6-9(15(18)19)10(16)13-11(14)17/h1-4,6H,5H2,(H,13,16,17)
InChIKeyIKSSNIKVIAHYRQ-UHFFFAOYSA-N
MW281.65 g/mol
LogP1.15
Rot. Bonds3

About 1-[(3-chlorophenyl)methyl]-5-nitropyrimidine-2,4-dione

1-[(3-chlorophenyl)methyl]-5-nitropyrimidine-2,4-dione (PubChem CID 63811437) has the molecular formula C11H8ClN3O4 and a molecular weight of 281.65 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-5-nitropyrimidine-2,4-dione
PubChem CID63811437
Molecular FormulaC11H8ClN3O4
Molecular Weight281.65 g/mol
Exact Mass281.02
IUPAC Name1-[(3-chlorophenyl)methyl]-5-nitropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8ClN3O4/c12-8-3-1-2-7(4-8)5-14-6-9(15(18)19)10(16)13-11(14)17/h1-4,6H,5H2,(H,13,16,17)
InChIKeyIKSSNIKVIAHYRQ-UHFFFAOYSA-N
XLogP1.15
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.65
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-fluorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63810003
1-[(3,4-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 24757187
1-[(4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63810824
1-[(3-bromo-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63811610
1-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63810817
2-fluoro-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 103758915
5-nitro-1-(3-phenylpropyl)pyrimidine-2,4-dione
CID 63811604
5-fluoro-1-[(3-nitrophenyl)methyl]pyrimidine-2,4-dione
CID 91623257
1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-dione
CID 56790255
1-[(3-chlorophenyl)methyl]-4-nitroindole
CID 115635423
1-[(5-bromo-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63810493
2-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 63811773

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-5-nitropyrimidine-2,4-dione (CID 63811437) is 1-[(3-chlorophenyl)methyl]-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-5-nitropyrimidine-2,4-dione is O=c1[nH]c(=O)n(Cc2cccc(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-5-nitropyrimidine-2,4-dione?
The InChIKey is IKSSNIKVIAHYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O4/c12-8-3-1-2-7(4-8)5-14-6-9(15(18)19)10(16)13-11(14)17/h1-4,6H,5H2,(H,13,16,17).
What are the key properties of 1-[(3-chlorophenyl)methyl]-5-nitropyrimidine-2,4-dione?
1-[(3-chlorophenyl)methyl]-5-nitropyrimidine-2,4-dione has a molecular weight of 281.65 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 63811437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).