2-(2,6-difluoro-3-nitrophenyl)-5-iodo-1H-pyrimidin-6-one

C10H4F2IN3O3 — CID 79756789

IUPAC2-(2,6-difluoro-3-nitrophenyl)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2c(F)ccc([N+](=O)[O-])c2F)ncc1I
InChIInChI=1S/C10H4F2IN3O3/c11-4-1-2-6(16(18)19)8(12)7(4)9-14-3-5(13)10(17)15-9/h1-3H,(H,14,15,17)
InChIKeyVGNMXBCVFUWFHM-UHFFFAOYSA-N
MW379.06 g/mol
LogP2.23
Rot. Bonds2

About 2-(2,6-difluoro-3-nitrophenyl)-5-iodo-1H-pyrimidin-6-one

2-(2,6-difluoro-3-nitrophenyl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 79756789) has the molecular formula C10H4F2IN3O3 and a molecular weight of 379.06 g/mol. Its IUPAC name is 2-(2,6-difluoro-3-nitrophenyl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2,6-difluoro-3-nitrophenyl)-5-iodo-1H-pyrimidin-6-one
PubChem CID79756789
Molecular FormulaC10H4F2IN3O3
Molecular Weight379.06 g/mol
Exact Mass378.93
IUPAC Name2-(2,6-difluoro-3-nitrophenyl)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2c(F)ccc([N+](=O)[O-])c2F)ncc1I
InChIInChI=1S/C10H4F2IN3O3/c11-4-1-2-6(16(18)19)8(12)7(4)9-14-3-5(13)10(17)15-9/h1-3H,(H,14,15,17)
InChIKeyVGNMXBCVFUWFHM-UHFFFAOYSA-N
XLogP2.23
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.06
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 2-(2,6-difluoro-3-nitrophenyl)-5-iodo-1H-pyrimidin-6-one (CID 79756789) is 2-(2,6-difluoro-3-nitrophenyl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2,6-difluoro-3-nitrophenyl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2,6-difluoro-3-nitrophenyl)-5-iodo-1H-pyrimidin-6-one is O=c1[nH]c(-c2c(F)ccc([N+](=O)[O-])c2F)ncc1I.
What is the InChIKey of 2-(2,6-difluoro-3-nitrophenyl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is VGNMXBCVFUWFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F2IN3O3/c11-4-1-2-6(16(18)19)8(12)7(4)9-14-3-5(13)10(17)15-9/h1-3H,(H,14,15,17).
What are the key properties of 2-(2,6-difluoro-3-nitrophenyl)-5-iodo-1H-pyrimidin-6-one?
2-(2,6-difluoro-3-nitrophenyl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 379.06 g/mol, XLogP of 2.23, 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)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 79756789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).