3-[(5-fluoro-2-nitrophenyl)methyl]-5-iodopyrimidin-4-one

C11H7FIN3O3 — CID 66309713

IUPAC3-[(5-fluoro-2-nitrophenyl)methyl]-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1Cc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H7FIN3O3/c12-8-1-2-10(16(18)19)7(3-8)5-15-6-14-4-9(13)11(15)17/h1-4,6H,5H2
InChIKeyFCACWERIGVVXMZ-UHFFFAOYSA-N
MW375.10 g/mol
LogP1.94
Rot. Bonds3

About 3-[(5-fluoro-2-nitrophenyl)methyl]-5-iodopyrimidin-4-one

3-[(5-fluoro-2-nitrophenyl)methyl]-5-iodopyrimidin-4-one (PubChem CID 66309713) has the molecular formula C11H7FIN3O3 and a molecular weight of 375.10 g/mol. Its IUPAC name is 3-[(5-fluoro-2-nitrophenyl)methyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[(5-fluoro-2-nitrophenyl)methyl]-5-iodopyrimidin-4-one
PubChem CID66309713
Molecular FormulaC11H7FIN3O3
Molecular Weight375.10 g/mol
Exact Mass374.95
IUPAC Name3-[(5-fluoro-2-nitrophenyl)methyl]-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1Cc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H7FIN3O3/c12-8-1-2-10(16(18)19)7(3-8)5-15-6-14-4-9(13)11(15)17/h1-4,6H,5H2
InChIKeyFCACWERIGVVXMZ-UHFFFAOYSA-N
XLogP1.94
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.10
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[(5-fluoro-2-nitrophenyl)methyl]-5-iodopyrimidin-4-one?
The IUPAC name of 3-[(5-fluoro-2-nitrophenyl)methyl]-5-iodopyrimidin-4-one (CID 66309713) is 3-[(5-fluoro-2-nitrophenyl)methyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[(5-fluoro-2-nitrophenyl)methyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[(5-fluoro-2-nitrophenyl)methyl]-5-iodopyrimidin-4-one is O=c1c(I)cncn1Cc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(5-fluoro-2-nitrophenyl)methyl]-5-iodopyrimidin-4-one?
The InChIKey is FCACWERIGVVXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FIN3O3/c12-8-1-2-10(16(18)19)7(3-8)5-15-6-14-4-9(13)11(15)17/h1-4,6H,5H2.
What are the key properties of 3-[(5-fluoro-2-nitrophenyl)methyl]-5-iodopyrimidin-4-one?
3-[(5-fluoro-2-nitrophenyl)methyl]-5-iodopyrimidin-4-one has a molecular weight of 375.10 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2-nitrophenyl)methyl]-5-iodopyrimidin-4-one is sourced from PubChem (CID 66309713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).