5-iodo-2-(2-nitrophenyl)-1H-pyrimidin-6-one

C10H6IN3O3 — CID 66317414

IUPAC5-iodo-2-(2-nitrophenyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccccc2[N+](=O)[O-])ncc1I
InChIInChI=1S/C10H6IN3O3/c11-7-5-12-9(13-10(7)15)6-3-1-2-4-8(6)14(16)17/h1-5H,(H,12,13,15)
InChIKeyKCKHBUFJXSVOBU-UHFFFAOYSA-N
MW343.08 g/mol
LogP1.95
Rot. Bonds2

About 5-iodo-2-(2-nitrophenyl)-1H-pyrimidin-6-one

5-iodo-2-(2-nitrophenyl)-1H-pyrimidin-6-one (PubChem CID 66317414) has the molecular formula C10H6IN3O3 and a molecular weight of 343.08 g/mol. Its IUPAC name is 5-iodo-2-(2-nitrophenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-2-(2-nitrophenyl)-1H-pyrimidin-6-one
PubChem CID66317414
Molecular FormulaC10H6IN3O3
Molecular Weight343.08 g/mol
Exact Mass342.95
IUPAC Name5-iodo-2-(2-nitrophenyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccccc2[N+](=O)[O-])ncc1I
InChIInChI=1S/C10H6IN3O3/c11-7-5-12-9(13-10(7)15)6-3-1-2-4-8(6)14(16)17/h1-5H,(H,12,13,15)
InChIKeyKCKHBUFJXSVOBU-UHFFFAOYSA-N
XLogP1.95
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.08
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-iodo-2-(2-nitrophenyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-2-(2-nitrophenyl)-1H-pyrimidin-6-one (CID 66317414) is 5-iodo-2-(2-nitrophenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-2-(2-nitrophenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-2-(2-nitrophenyl)-1H-pyrimidin-6-one is O=c1[nH]c(-c2ccccc2[N+](=O)[O-])ncc1I.
What is the InChIKey of 5-iodo-2-(2-nitrophenyl)-1H-pyrimidin-6-one?
The InChIKey is KCKHBUFJXSVOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6IN3O3/c11-7-5-12-9(13-10(7)15)6-3-1-2-4-8(6)14(16)17/h1-5H,(H,12,13,15).
What are the key properties of 5-iodo-2-(2-nitrophenyl)-1H-pyrimidin-6-one?
5-iodo-2-(2-nitrophenyl)-1H-pyrimidin-6-one has a molecular weight of 343.08 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(2-nitrophenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 66317414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).