1-(3-hydroxy-5-iodo-2-nitrophenyl)ethanone

C8H6INO4 — CID 171025971

IUPAC1-(3-hydroxy-5-iodo-2-nitrophenyl)ethanone
SMILESCC(=O)c1cc(I)cc(O)c1[N+](=O)[O-]
InChIInChI=1S/C8H6INO4/c1-4(11)6-2-5(9)3-7(12)8(6)10(13)14/h2-3,12H,1H3
InChIKeyGOQZBAAGSHFGBI-UHFFFAOYSA-N
MW307.04 g/mol
LogP2.11
Rot. Bonds2

About 1-(3-hydroxy-5-iodo-2-nitrophenyl)ethanone

1-(3-hydroxy-5-iodo-2-nitrophenyl)ethanone (PubChem CID 171025971) has the molecular formula C8H6INO4 and a molecular weight of 307.04 g/mol. Its IUPAC name is 1-(3-hydroxy-5-iodo-2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(3-hydroxy-5-iodo-2-nitrophenyl)ethanone
PubChem CID171025971
Molecular FormulaC8H6INO4
Molecular Weight307.04 g/mol
Exact Mass306.93
IUPAC Name1-(3-hydroxy-5-iodo-2-nitrophenyl)ethanone
SMILESCC(=O)c1cc(I)cc(O)c1[N+](=O)[O-]
InChIInChI=1S/C8H6INO4/c1-4(11)6-2-5(9)3-7(12)8(6)10(13)14/h2-3,12H,1H3
InChIKeyGOQZBAAGSHFGBI-UHFFFAOYSA-N
XLogP2.11
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.04
LogP ≤ 52.11
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

1-(2-hydroxy-5-iodo-3-nitrophenyl)ethanone
CID 171026093
1-[3-(difluoromethoxy)-5-iodo-2-nitrophenyl]ethanone
CID 171032184
1-(4-fluoro-2-hydroxy-3-nitrophenyl)ethanone
CID 123295309
1-(3-bromo-5-hydroxy-4-nitrophenyl)ethanone
CID 171007181
1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)ethanone
CID 53435342
5-iodo-1,3-dimethyl-2-nitrobenzene
CID 11311944
1-(2,3,5-triiodophenyl)ethanone
CID 66827286
1-(3-bromo-5-chloro-2-nitrophenyl)ethanone
CID 131491583
1-(2,4,5-trimethyl-3-nitrophenyl)ethanone
CID 14907163
1-(2-hydroxy-4-methyl-3-nitrophenyl)ethanone
CID 89409027
3-acetyl-5-amino-2-nitrobenzonitrile
CID 171014060
2,5-dinitrobenzene-1,3-diol
CID 89183388

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-5-iodo-2-nitrophenyl)ethanone?
The IUPAC name of 1-(3-hydroxy-5-iodo-2-nitrophenyl)ethanone (CID 171025971) is 1-(3-hydroxy-5-iodo-2-nitrophenyl)ethanone.
What is the SMILES notation for 1-(3-hydroxy-5-iodo-2-nitrophenyl)ethanone?
The canonical SMILES for 1-(3-hydroxy-5-iodo-2-nitrophenyl)ethanone is CC(=O)c1cc(I)cc(O)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-hydroxy-5-iodo-2-nitrophenyl)ethanone?
The InChIKey is GOQZBAAGSHFGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6INO4/c1-4(11)6-2-5(9)3-7(12)8(6)10(13)14/h2-3,12H,1H3.
What are the key properties of 1-(3-hydroxy-5-iodo-2-nitrophenyl)ethanone?
1-(3-hydroxy-5-iodo-2-nitrophenyl)ethanone has a molecular weight of 307.04 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-5-iodo-2-nitrophenyl)ethanone is sourced from PubChem (CID 171025971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).