2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one

C12H7ClFN3O4 — CID 66485317

IUPAC2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
SMILESO=c1[nH]c(/C=C/c2c(F)cccc2Cl)nc(O)c1[N+](=O)[O-]
InChIInChI=1S/C12H7ClFN3O4/c13-7-2-1-3-8(14)6(7)4-5-9-15-11(18)10(17(20)21)12(19)16-9/h1-5H,(H2,15,16,18,19)/b5-4+
InChIKeyGXTGATUYFYSRRN-SNAWJCMRSA-N
MW311.66 g/mol
LogP2.35
Rot. Bonds3

About 2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one

2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one (PubChem CID 66485317) has the molecular formula C12H7ClFN3O4 and a molecular weight of 311.66 g/mol. Its IUPAC name is 2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
PubChem CID66485317
Molecular FormulaC12H7ClFN3O4
Molecular Weight311.66 g/mol
Exact Mass311.01
IUPAC Name2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
SMILESO=c1[nH]c(/C=C/c2c(F)cccc2Cl)nc(O)c1[N+](=O)[O-]
InChIInChI=1S/C12H7ClFN3O4/c13-7-2-1-3-8(14)6(7)4-5-9-15-11(18)10(17(20)21)12(19)16-9/h1-5H,(H2,15,16,18,19)/b5-4+
InChIKeyGXTGATUYFYSRRN-SNAWJCMRSA-N
XLogP2.35
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.66
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-chloro-6-fluorophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one (CID 66485317) is 2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is O=c1[nH]c(/C=C/c2c(F)cccc2Cl)nc(O)c1[N+](=O)[O-].
What is the InChIKey of 2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The InChIKey is GXTGATUYFYSRRN-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H7ClFN3O4/c13-7-2-1-3-8(14)6(7)4-5-9-15-11(18)10(17(20)21)12(19)16-9/h1-5H,(H2,15,16,18,19)/b5-4+.
What are the key properties of 2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one has a molecular weight of 311.66 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 66485317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).