2-[(Z)-2-(2-ethoxy-3,5-diiodophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one

C14H11I2N3O5 — CID 126356976

IUPAC2-[(Z)-2-(2-ethoxy-3,5-diiodophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
SMILESCCOc1c(I)cc(I)cc1/C=C\c1nc(O)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C14H11I2N3O5/c1-2-24-12-7(5-8(15)6-9(12)16)3-4-10-17-13(20)11(19(22)23)14(21)18-10/h3-6H,2H2,1H3,(H2,17,18,20,21)/b4-3-
InChIKeyZXNSFBOACREGPL-ARJAWSKDSA-N
MW555.07 g/mol
LogP3.16
Rot. Bonds5

About 2-[(Z)-2-(2-ethoxy-3,5-diiodophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one

2-[(Z)-2-(2-ethoxy-3,5-diiodophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one (PubChem CID 126356976) has the molecular formula C14H11I2N3O5 and a molecular weight of 555.07 g/mol. Its IUPAC name is 2-[(Z)-2-(2-ethoxy-3,5-diiodophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(Z)-2-(2-ethoxy-3,5-diiodophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
PubChem CID126356976
Molecular FormulaC14H11I2N3O5
Molecular Weight555.07 g/mol
Exact Mass554.88
IUPAC Name2-[(Z)-2-(2-ethoxy-3,5-diiodophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
SMILESCCOc1c(I)cc(I)cc1/C=C\c1nc(O)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C14H11I2N3O5/c1-2-24-12-7(5-8(15)6-9(12)16)3-4-10-17-13(20)11(19(22)23)14(21)18-10/h3-6H,2H2,1H3,(H2,17,18,20,21)/b4-3-
InChIKeyZXNSFBOACREGPL-ARJAWSKDSA-N
XLogP3.16
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.07
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(Z)-2-(2-ethoxy-3,5-diiodophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 2-[(Z)-2-(2-ethoxy-3,5-diiodophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one (CID 126356976) is 2-[(Z)-2-(2-ethoxy-3,5-diiodophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(Z)-2-(2-ethoxy-3,5-diiodophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(Z)-2-(2-ethoxy-3,5-diiodophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is CCOc1c(I)cc(I)cc1/C=C\c1nc(O)c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 2-[(Z)-2-(2-ethoxy-3,5-diiodophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The InChIKey is ZXNSFBOACREGPL-ARJAWSKDSA-N. The full InChI is InChI=1S/C14H11I2N3O5/c1-2-24-12-7(5-8(15)6-9(12)16)3-4-10-17-13(20)11(19(22)23)14(21)18-10/h3-6H,2H2,1H3,(H2,17,18,20,21)/b4-3-.
What are the key properties of 2-[(Z)-2-(2-ethoxy-3,5-diiodophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
2-[(Z)-2-(2-ethoxy-3,5-diiodophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one has a molecular weight of 555.07 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-(2-ethoxy-3,5-diiodophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 126356976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).