2-(2,6-difluoro-3-nitrophenyl)-1H-pyrimidin-6-one

C10H5F2N3O3 — CID 79756784

IUPAC2-(2,6-difluoro-3-nitrophenyl)-1H-pyrimidin-6-one
SMILESO=c1ccnc(-c2c(F)ccc([N+](=O)[O-])c2F)[nH]1
InChIInChI=1S/C10H5F2N3O3/c11-5-1-2-6(15(17)18)9(12)8(5)10-13-4-3-7(16)14-10/h1-4H,(H,13,14,16)
InChIKeyXQDSKAKYMZUPBO-UHFFFAOYSA-N
MW253.16 g/mol
LogP1.62
Rot. Bonds2

About 2-(2,6-difluoro-3-nitrophenyl)-1H-pyrimidin-6-one

2-(2,6-difluoro-3-nitrophenyl)-1H-pyrimidin-6-one (PubChem CID 79756784) has the molecular formula C10H5F2N3O3 and a molecular weight of 253.16 g/mol. Its IUPAC name is 2-(2,6-difluoro-3-nitrophenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2,6-difluoro-3-nitrophenyl)-1H-pyrimidin-6-one
PubChem CID79756784
Molecular FormulaC10H5F2N3O3
Molecular Weight253.16 g/mol
Exact Mass253.03
IUPAC Name2-(2,6-difluoro-3-nitrophenyl)-1H-pyrimidin-6-one
SMILESO=c1ccnc(-c2c(F)ccc([N+](=O)[O-])c2F)[nH]1
InChIInChI=1S/C10H5F2N3O3/c11-5-1-2-6(15(17)18)9(12)8(5)10-13-4-3-7(16)14-10/h1-4H,(H,13,14,16)
InChIKeyXQDSKAKYMZUPBO-UHFFFAOYSA-N
XLogP1.62
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.16
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(2,6-difluoro-3-nitrophenyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(2,6-difluoro-3-nitrophenyl)-1H-pyrimidin-6-one (CID 79756784) is 2-(2,6-difluoro-3-nitrophenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2,6-difluoro-3-nitrophenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2,6-difluoro-3-nitrophenyl)-1H-pyrimidin-6-one is O=c1ccnc(-c2c(F)ccc([N+](=O)[O-])c2F)[nH]1.
What is the InChIKey of 2-(2,6-difluoro-3-nitrophenyl)-1H-pyrimidin-6-one?
The InChIKey is XQDSKAKYMZUPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F2N3O3/c11-5-1-2-6(15(17)18)9(12)8(5)10-13-4-3-7(16)14-10/h1-4H,(H,13,14,16).
What are the key properties of 2-(2,6-difluoro-3-nitrophenyl)-1H-pyrimidin-6-one?
2-(2,6-difluoro-3-nitrophenyl)-1H-pyrimidin-6-one has a molecular weight of 253.16 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-3-nitrophenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 79756784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).