2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one

C14H11F2N3O6 — CID 2958586

IUPAC2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
SMILESCOc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(=O)[nH]2)ccc1OC(F)F
InChIInChI=1S/C14H11F2N3O6/c1-24-9-6-7(2-4-8(9)25-14(15)16)3-5-10-17-12(20)11(19(22)23)13(21)18-10/h2-6,14H,1H3,(H2,17,18,20,21)
InChIKeyMTDCVKXROMUSJX-UHFFFAOYSA-N
MW355.25 g/mol
LogP2.16
Rot. Bonds6

About 2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one

2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one (PubChem CID 2958586) has the molecular formula C14H11F2N3O6 and a molecular weight of 355.25 g/mol. Its IUPAC name is 2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
PubChem CID2958586
Molecular FormulaC14H11F2N3O6
Molecular Weight355.25 g/mol
Exact Mass355.06
IUPAC Name2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
SMILESCOc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(=O)[nH]2)ccc1OC(F)F
InChIInChI=1S/C14H11F2N3O6/c1-24-9-6-7(2-4-8(9)25-14(15)16)3-5-10-17-12(20)11(19(22)23)13(21)18-10/h2-6,14H,1H3,(H2,17,18,20,21)
InChIKeyMTDCVKXROMUSJX-UHFFFAOYSA-N
XLogP2.16
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one (CID 2958586) is 2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is COc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(=O)[nH]2)ccc1OC(F)F.
What is the InChIKey of 2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The InChIKey is MTDCVKXROMUSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3O6/c1-24-9-6-7(2-4-8(9)25-14(15)16)3-5-10-17-12(20)11(19(22)23)13(21)18-10/h2-6,14H,1H3,(H2,17,18,20,21).
What are the key properties of 2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one has a molecular weight of 355.25 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 2958586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).