1-(2-iodo-5-nitrophenyl)propan-1-one

C9H8INO3 — CID 118824443

IUPAC1-(2-iodo-5-nitrophenyl)propan-1-one
SMILESCCC(=O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C9H8INO3/c1-2-9(12)7-5-6(11(13)14)3-4-8(7)10/h3-5H,2H2,1H3
InChIKeyAOBOXQAHGSNZFI-UHFFFAOYSA-N
MW305.07 g/mol
LogP2.79
Rot. Bonds3

About 1-(2-iodo-5-nitrophenyl)propan-1-one

1-(2-iodo-5-nitrophenyl)propan-1-one (PubChem CID 118824443) has the molecular formula C9H8INO3 and a molecular weight of 305.07 g/mol. Its IUPAC name is 1-(2-iodo-5-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name1-(2-iodo-5-nitrophenyl)propan-1-one
PubChem CID118824443
Molecular FormulaC9H8INO3
Molecular Weight305.07 g/mol
Exact Mass304.95
IUPAC Name1-(2-iodo-5-nitrophenyl)propan-1-one
SMILESCCC(=O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C9H8INO3/c1-2-9(12)7-5-6(11(13)14)3-4-8(7)10/h3-5H,2H2,1H3
InChIKeyAOBOXQAHGSNZFI-UHFFFAOYSA-N
XLogP2.79
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.07
LogP ≤ 52.79
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-iodo-5-nitrobenzoic acid
CID 3848745
1-(2,4-dinitrophenyl)propan-1-one
CID 606980
1-(2-methylsulfanyl-5-nitrophenyl)propan-1-one
CID 170836459
2-iodo-5-nitro-N,N-dipropylbenzamide
CID 43317576
N-(3-ethylpentan-3-yl)-2-iodo-5-nitrobenzamide
CID 65039144
ethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid
CID 158664994
N-hexan-3-yl-2-iodo-5-nitrobenzamide
CID 62046048
1-[2-(chloromethyl)-4-nitrophenyl]propan-1-one
CID 131520811
2-hydroxy-2-(4-nitro-2-propanoylphenyl)acetic acid
CID 134657907
3-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid
CID 103925928
1-[2-(ethylamino)-4-nitrophenyl]propan-1-one
CID 174545014
N-ethyl-2-iodo-5-nitro-N-prop-2-enylbenzamide
CID 78983279

Frequently Asked Questions

What is the IUPAC name of 1-(2-iodo-5-nitrophenyl)propan-1-one?
The IUPAC name of 1-(2-iodo-5-nitrophenyl)propan-1-one (CID 118824443) is 1-(2-iodo-5-nitrophenyl)propan-1-one.
What is the SMILES notation for 1-(2-iodo-5-nitrophenyl)propan-1-one?
The canonical SMILES for 1-(2-iodo-5-nitrophenyl)propan-1-one is CCC(=O)c1cc([N+](=O)[O-])ccc1I.
What is the InChIKey of 1-(2-iodo-5-nitrophenyl)propan-1-one?
The InChIKey is AOBOXQAHGSNZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8INO3/c1-2-9(12)7-5-6(11(13)14)3-4-8(7)10/h3-5H,2H2,1H3.
What are the key properties of 1-(2-iodo-5-nitrophenyl)propan-1-one?
1-(2-iodo-5-nitrophenyl)propan-1-one has a molecular weight of 305.07 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-iodo-5-nitrophenyl)propan-1-one is sourced from PubChem (CID 118824443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).