5-iodo-2-(3-nitrophenyl)-1H-pyrimidin-6-one

C10H6IN3O3 — CID 66315548

IUPAC5-iodo-2-(3-nitrophenyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2cccc([N+](=O)[O-])c2)ncc1I
InChIInChI=1S/C10H6IN3O3/c11-8-5-12-9(13-10(8)15)6-2-1-3-7(4-6)14(16)17/h1-5H,(H,12,13,15)
InChIKeyYRYHXXBSNIOHHQ-UHFFFAOYSA-N
MW343.08 g/mol
LogP1.95
Rot. Bonds2

About 5-iodo-2-(3-nitrophenyl)-1H-pyrimidin-6-one

5-iodo-2-(3-nitrophenyl)-1H-pyrimidin-6-one (PubChem CID 66315548) has the molecular formula C10H6IN3O3 and a molecular weight of 343.08 g/mol. Its IUPAC name is 5-iodo-2-(3-nitrophenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-2-(3-nitrophenyl)-1H-pyrimidin-6-one
PubChem CID66315548
Molecular FormulaC10H6IN3O3
Molecular Weight343.08 g/mol
Exact Mass342.95
IUPAC Name5-iodo-2-(3-nitrophenyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2cccc([N+](=O)[O-])c2)ncc1I
InChIInChI=1S/C10H6IN3O3/c11-8-5-12-9(13-10(8)15)6-2-1-3-7(4-6)14(16)17/h1-5H,(H,12,13,15)
InChIKeyYRYHXXBSNIOHHQ-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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Related Compounds

4-hydroxy-5-iodo-2-(3-nitrophenyl)-1H-pyrimidin-6-one
CID 66287184
5-iodo-2-(2-nitrophenyl)-1H-pyrimidin-6-one
CID 66317414
2-methyl-N-[[2-(3-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 63109153
N-[[2-(3-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 63109227
2-(3-nitrophenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941302
2-(3-nitrophenyl)-3H-imidazo[4,5-c]pyridine
CID 14183090
5,10-diiodo-2-(3-nitrophenyl)-1H-phenanthro[9,10-d]imidazole
CID 3106584
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
3-iodo-6-nitro-4-phenylquinoline
CID 101498418
3-(3-nitrophenyl)-1H-quinoxalin-2-one
CID 129286598
5-iodo-2-(2-methylpyrazol-3-yl)-1H-pyrimidin-6-one
CID 114553934
6-(3-nitrophenyl)-7H-imidazo[1,2-a]pyrazin-8-one
CID 70057334

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(3-nitrophenyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-2-(3-nitrophenyl)-1H-pyrimidin-6-one (CID 66315548) is 5-iodo-2-(3-nitrophenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-2-(3-nitrophenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-2-(3-nitrophenyl)-1H-pyrimidin-6-one is O=c1[nH]c(-c2cccc([N+](=O)[O-])c2)ncc1I.
What is the InChIKey of 5-iodo-2-(3-nitrophenyl)-1H-pyrimidin-6-one?
The InChIKey is YRYHXXBSNIOHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6IN3O3/c11-8-5-12-9(13-10(8)15)6-2-1-3-7(4-6)14(16)17/h1-5H,(H,12,13,15).
What are the key properties of 5-iodo-2-(3-nitrophenyl)-1H-pyrimidin-6-one?
5-iodo-2-(3-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-(3-nitrophenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 66315548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).