2-[(E)-2-(4-fluoro-3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one

C12H8FN3O3 — CID 100737887

IUPAC2-[(E)-2-(4-fluoro-3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(/C=C/c2ccc(F)c([N+](=O)[O-])c2)[nH]1
InChIInChI=1S/C12H8FN3O3/c13-9-3-1-8(7-10(9)16(18)19)2-4-11-14-6-5-12(17)15-11/h1-7H,(H,14,15,17)/b4-2+
InChIKeyLLCRFKSLCMSCLL-DUXPYHPUSA-N
MW261.21 g/mol
LogP1.99
Rot. Bonds3

About 2-[(E)-2-(4-fluoro-3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one

2-[(E)-2-(4-fluoro-3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one (PubChem CID 100737887) has the molecular formula C12H8FN3O3 and a molecular weight of 261.21 g/mol. Its IUPAC name is 2-[(E)-2-(4-fluoro-3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(E)-2-(4-fluoro-3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one
PubChem CID100737887
Molecular FormulaC12H8FN3O3
Molecular Weight261.21 g/mol
Exact Mass261.05
IUPAC Name2-[(E)-2-(4-fluoro-3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(/C=C/c2ccc(F)c([N+](=O)[O-])c2)[nH]1
InChIInChI=1S/C12H8FN3O3/c13-9-3-1-8(7-10(9)16(18)19)2-4-11-14-6-5-12(17)15-11/h1-7H,(H,14,15,17)/b4-2+
InChIKeyLLCRFKSLCMSCLL-DUXPYHPUSA-N
XLogP1.99
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 51.99
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-[(E)-2-(4-fluoro-3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(E)-2-(4-fluoro-3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one (CID 100737887) is 2-[(E)-2-(4-fluoro-3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(E)-2-(4-fluoro-3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(E)-2-(4-fluoro-3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one is O=c1ccnc(/C=C/c2ccc(F)c([N+](=O)[O-])c2)[nH]1.
What is the InChIKey of 2-[(E)-2-(4-fluoro-3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one?
The InChIKey is LLCRFKSLCMSCLL-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H8FN3O3/c13-9-3-1-8(7-10(9)16(18)19)2-4-11-14-6-5-12(17)15-11/h1-7H,(H,14,15,17)/b4-2+.
What are the key properties of 2-[(E)-2-(4-fluoro-3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one?
2-[(E)-2-(4-fluoro-3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one has a molecular weight of 261.21 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-fluoro-3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 100737887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).