1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-nitropyrimidine-2,4-dione

C9H7F2N5O4 — CID 63810334

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-nitropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2nccn2C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7F2N5O4/c10-8(11)15-2-1-12-6(15)4-14-3-5(16(19)20)7(17)13-9(14)18/h1-3,8H,4H2,(H,13,17,18)
InChIKeyGXKUYYIOHNEPNN-UHFFFAOYSA-N
MW287.18 g/mol
LogP0.08
Rot. Bonds4

About 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-nitropyrimidine-2,4-dione

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-nitropyrimidine-2,4-dione (PubChem CID 63810334) has the molecular formula C9H7F2N5O4 and a molecular weight of 287.18 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-nitropyrimidine-2,4-dione
PubChem CID63810334
Molecular FormulaC9H7F2N5O4
Molecular Weight287.18 g/mol
Exact Mass287.05
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-nitropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2nccn2C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7F2N5O4/c10-8(11)15-2-1-12-6(15)4-14-3-5(16(19)20)7(17)13-9(14)18/h1-3,8H,4H2,(H,13,17,18)
InChIKeyGXKUYYIOHNEPNN-UHFFFAOYSA-N
XLogP0.08
TPSA115.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.18
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-nitropyrimidine-2,4-dione (CID 63810334) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-nitropyrimidine-2,4-dione is O=c1[nH]c(=O)n(Cc2nccn2C(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-nitropyrimidine-2,4-dione?
The InChIKey is GXKUYYIOHNEPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N5O4/c10-8(11)15-2-1-12-6(15)4-14-3-5(16(19)20)7(17)13-9(14)18/h1-3,8H,4H2,(H,13,17,18).
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-nitropyrimidine-2,4-dione?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-nitropyrimidine-2,4-dione has a molecular weight of 287.18 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 63810334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).