1-(6-iodo-3-methyl-2-nitrophenyl)ethanone

C9H8INO3 — CID 171016530

IUPAC1-(6-iodo-3-methyl-2-nitrophenyl)ethanone
SMILESCC(=O)c1c(I)ccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H8INO3/c1-5-3-4-7(10)8(6(2)12)9(5)11(13)14/h3-4H,1-2H3
InChIKeyQJHWOSVOAYIVRM-UHFFFAOYSA-N
MW305.07 g/mol
LogP2.71
Rot. Bonds2

About 1-(6-iodo-3-methyl-2-nitrophenyl)ethanone

1-(6-iodo-3-methyl-2-nitrophenyl)ethanone (PubChem CID 171016530) has the molecular formula C9H8INO3 and a molecular weight of 305.07 g/mol. Its IUPAC name is 1-(6-iodo-3-methyl-2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(6-iodo-3-methyl-2-nitrophenyl)ethanone
PubChem CID171016530
Molecular FormulaC9H8INO3
Molecular Weight305.07 g/mol
Exact Mass304.95
IUPAC Name1-(6-iodo-3-methyl-2-nitrophenyl)ethanone
SMILESCC(=O)c1c(I)ccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H8INO3/c1-5-3-4-7(10)8(6(2)12)9(5)11(13)14/h3-4H,1-2H3
InChIKeyQJHWOSVOAYIVRM-UHFFFAOYSA-N
XLogP2.71
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.07
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
1-(2-hydroxy-4-methyl-3-nitrophenyl)ethanone
CID 89409027
6-chloro-3-methyl-2-nitrobenzoic acid
CID 130611710
1-(2-bromo-4-methyl-3-nitrophenyl)ethanone
CID 131168853
1-[6-(difluoromethoxy)-3-iodo-2-nitrophenyl]ethanone
CID 171032198
6-bromo-3-methyl-2-nitrobenzoyl chloride
CID 130787895
1-(3,6-difluoro-2-nitrophenyl)ethanone
CID 130953642
2-chloro-1-(2-iodo-4-methyl-3-nitrophenyl)ethanone
CID 171017263
1-(3,6-dibromo-2-nitrophenyl)ethanone
CID 171005207
3-acetyl-6-iodo-2-nitrobenzonitrile
CID 131305969
2-acetyl-6-iodo-3-methylbenzaldehyde
CID 171015712
1-(2-methyl-4-nitro-5-phenyl-1H-pyrrol-3-yl)ethanone
CID 14616639

Frequently Asked Questions

What is the IUPAC name of 1-(6-iodo-3-methyl-2-nitrophenyl)ethanone?
The IUPAC name of 1-(6-iodo-3-methyl-2-nitrophenyl)ethanone (CID 171016530) is 1-(6-iodo-3-methyl-2-nitrophenyl)ethanone.
What is the SMILES notation for 1-(6-iodo-3-methyl-2-nitrophenyl)ethanone?
The canonical SMILES for 1-(6-iodo-3-methyl-2-nitrophenyl)ethanone is CC(=O)c1c(I)ccc(C)c1[N+](=O)[O-].
What is the InChIKey of 1-(6-iodo-3-methyl-2-nitrophenyl)ethanone?
The InChIKey is QJHWOSVOAYIVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8INO3/c1-5-3-4-7(10)8(6(2)12)9(5)11(13)14/h3-4H,1-2H3.
What are the key properties of 1-(6-iodo-3-methyl-2-nitrophenyl)ethanone?
1-(6-iodo-3-methyl-2-nitrophenyl)ethanone has a molecular weight of 305.07 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-iodo-3-methyl-2-nitrophenyl)ethanone is sourced from PubChem (CID 171016530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).