1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione

C12H8IN3O5 — CID 63800122

IUPAC1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione
SMILESO=C(Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O)c1ccc(I)cc1
InChIInChI=1S/C12H8IN3O5/c13-8-3-1-7(2-4-8)10(17)6-15-5-9(16(20)21)11(18)14-12(15)19/h1-5H,6H2,(H,14,18,19)
InChIKeyBNNWMYGMATYRDA-UHFFFAOYSA-N
MW401.12 g/mol
LogP0.93
Rot. Bonds4

About 1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione

1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione (PubChem CID 63800122) has the molecular formula C12H8IN3O5 and a molecular weight of 401.12 g/mol. Its IUPAC name is 1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione
PubChem CID63800122
Molecular FormulaC12H8IN3O5
Molecular Weight401.12 g/mol
Exact Mass400.95
IUPAC Name1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione
SMILESO=C(Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O)c1ccc(I)cc1
InChIInChI=1S/C12H8IN3O5/c13-8-3-1-7(2-4-8)10(17)6-15-5-9(16(20)21)11(18)14-12(15)19/h1-5H,6H2,(H,14,18,19)
InChIKeyBNNWMYGMATYRDA-UHFFFAOYSA-N
XLogP0.93
TPSA115.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.12
LogP ≤ 50.93
H-Bond Donors ≤ 51
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 1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione (CID 63800122) is 1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione is O=C(Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O)c1ccc(I)cc1.
What is the InChIKey of 1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione?
The InChIKey is BNNWMYGMATYRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8IN3O5/c13-8-3-1-7(2-4-8)10(17)6-15-5-9(16(20)21)11(18)14-12(15)19/h1-5H,6H2,(H,14,18,19).
What are the key properties of 1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione?
1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione has a molecular weight of 401.12 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 63800122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).