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

C11H7Cl2N3O4 — CID 24757187

IUPAC1-[(3,4-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H7Cl2N3O4/c12-7-2-1-6(3-8(7)13)4-15-5-9(16(19)20)10(17)14-11(15)18/h1-3,5H,4H2,(H,14,17,18)
InChIKeyYYGALKVQZJJICB-UHFFFAOYSA-N
MW316.10 g/mol
LogP1.80
Rot. Bonds3

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

1-[(3,4-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-dione (PubChem CID 24757187) has the molecular formula C11H7Cl2N3O4 and a molecular weight of 316.10 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-dione
PubChem CID24757187
Molecular FormulaC11H7Cl2N3O4
Molecular Weight316.10 g/mol
Exact Mass314.98
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H7Cl2N3O4/c12-7-2-1-6(3-8(7)13)4-15-5-9(16(19)20)10(17)14-11(15)18/h1-3,5H,4H2,(H,14,17,18)
InChIKeyYYGALKVQZJJICB-UHFFFAOYSA-N
XLogP1.80
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.10
LogP ≤ 51.80
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-[(4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63810824
1-[(3-chlorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63811437
1-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63810817
1-[(3-bromo-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63811610
5-amino-1-[(3,4-dichlorophenyl)methyl]pyrimidine-2,4-dione
CID 63799374
5-bromo-1-[(3,4-dichlorophenyl)methyl]pyrimidine-2,4-dione
CID 55237113
1-[(3-fluorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63810003
2-fluoro-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 103758915
1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-dione
CID 56790255
1-[(3-chloro-6-hydrazinyl-2-pyridinyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63799778
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione
CID 79765110
1-[(1-ethylpyrazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione
CID 55240542

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-dione (CID 24757187) is 1-[(3,4-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-dione is O=c1[nH]c(=O)n(Cc2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-dione?
The InChIKey is YYGALKVQZJJICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2N3O4/c12-7-2-1-6(3-8(7)13)4-15-5-9(16(19)20)10(17)14-11(15)18/h1-3,5H,4H2,(H,14,17,18).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-dione?
1-[(3,4-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-dione has a molecular weight of 316.10 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 24757187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).