1-(2-iodophenyl)-2-nitroethanone

C8H6INO3 — CID 130707599

IUPAC1-(2-iodophenyl)-2-nitroethanone
SMILESO=C(C[N+](=O)[O-])c1ccccc1I
InChIInChI=1S/C8H6INO3/c9-7-4-2-1-3-6(7)8(11)5-10(12)13/h1-4H,5H2
InChIKeyPBKTVIVTIPGXQA-UHFFFAOYSA-N
MW291.04 g/mol
LogP1.75
Rot. Bonds3

About 1-(2-iodophenyl)-2-nitroethanone

1-(2-iodophenyl)-2-nitroethanone (PubChem CID 130707599) has the molecular formula C8H6INO3 and a molecular weight of 291.04 g/mol. Its IUPAC name is 1-(2-iodophenyl)-2-nitroethanone.

Molecular Properties

Compound Name1-(2-iodophenyl)-2-nitroethanone
PubChem CID130707599
Molecular FormulaC8H6INO3
Molecular Weight291.04 g/mol
Exact Mass290.94
IUPAC Name1-(2-iodophenyl)-2-nitroethanone
SMILESO=C(C[N+](=O)[O-])c1ccccc1I
InChIInChI=1S/C8H6INO3/c9-7-4-2-1-3-6(7)8(11)5-10(12)13/h1-4H,5H2
InChIKeyPBKTVIVTIPGXQA-UHFFFAOYSA-N
XLogP1.75
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.04
LogP ≤ 51.75
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

2-nitro-1-[2-(trifluoromethyl)phenyl]ethanone
CID 18541433
2-cyclopropyl-1-(2-iodophenyl)ethanone
CID 114974685
4-(2-iodophenyl)-4-oxobutanoic acid
CID 24727008
1-[2-(cyclopropylmethylamino)phenyl]-2-nitroethanone
CID 22769065
1-(2-iodophenyl)-4,4-dimethylpentan-1-one
CID 114970054
methyl 3-(2-iodophenyl)-3-oxopropanoate
CID 2759370
7-(2-iodophenyl)-7-oxoheptanoic acid
CID 24727011
1-[2-(chloroamino)phenyl]-4-nitrobutane-1,3-dione
CID 141156030
(2-iodophenyl)-phosphanylmethanone
CID 71171562
2-iodobenzamide
CID 160670857
dichloromethane;2-iodobenzoyl chloride
CID 174929981
2-iodo-N-[(4-nitrophenyl)methyl]benzamide
CID 47311873

Frequently Asked Questions

What is the IUPAC name of 1-(2-iodophenyl)-2-nitroethanone?
The IUPAC name of 1-(2-iodophenyl)-2-nitroethanone (CID 130707599) is 1-(2-iodophenyl)-2-nitroethanone.
What is the SMILES notation for 1-(2-iodophenyl)-2-nitroethanone?
The canonical SMILES for 1-(2-iodophenyl)-2-nitroethanone is O=C(C[N+](=O)[O-])c1ccccc1I.
What is the InChIKey of 1-(2-iodophenyl)-2-nitroethanone?
The InChIKey is PBKTVIVTIPGXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6INO3/c9-7-4-2-1-3-6(7)8(11)5-10(12)13/h1-4H,5H2.
What are the key properties of 1-(2-iodophenyl)-2-nitroethanone?
1-(2-iodophenyl)-2-nitroethanone has a molecular weight of 291.04 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-iodophenyl)-2-nitroethanone is sourced from PubChem (CID 130707599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).