2-bromo-1-(5-iodo-2-methoxy-4-nitrophenyl)ethanone

C9H7BrINO4 — CID 171012232

IUPAC2-bromo-1-(5-iodo-2-methoxy-4-nitrophenyl)ethanone
SMILESCOc1cc([N+](=O)[O-])c(I)cc1C(=O)CBr
InChIInChI=1S/C9H7BrINO4/c1-16-9-3-7(12(14)15)6(11)2-5(9)8(13)4-10/h2-3H,4H2,1H3
InChIKeySLIDKCVWZZZEKZ-UHFFFAOYSA-N
MW399.97 g/mol
LogP2.79
Rot. Bonds4

About 2-bromo-1-(5-iodo-2-methoxy-4-nitrophenyl)ethanone

2-bromo-1-(5-iodo-2-methoxy-4-nitrophenyl)ethanone (PubChem CID 171012232) has the molecular formula C9H7BrINO4 and a molecular weight of 399.97 g/mol. Its IUPAC name is 2-bromo-1-(5-iodo-2-methoxy-4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(5-iodo-2-methoxy-4-nitrophenyl)ethanone
PubChem CID171012232
Molecular FormulaC9H7BrINO4
Molecular Weight399.97 g/mol
Exact Mass398.86
IUPAC Name2-bromo-1-(5-iodo-2-methoxy-4-nitrophenyl)ethanone
SMILESCOc1cc([N+](=O)[O-])c(I)cc1C(=O)CBr
InChIInChI=1S/C9H7BrINO4/c1-16-9-3-7(12(14)15)6(11)2-5(9)8(13)4-10/h2-3H,4H2,1H3
InChIKeySLIDKCVWZZZEKZ-UHFFFAOYSA-N
XLogP2.79
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.97
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-bromo-1-(5-bromo-2-methoxy-4-nitrophenyl)ethanone
CID 171007933
2-bromo-1-(2-iodo-3-methoxy-5-nitrophenyl)ethanone
CID 171011664
2-(2-bromoacetyl)-5-iodo-4-nitrobenzonitrile
CID 171025621
5-(bromomethyl)-2-methoxy-4-nitrobenzoic acid
CID 171011243
(4-iodo-2-methoxy-5-nitrophenyl)methanamine
CID 171015558
2-(2-bromoacetyl)-4-iodo-5-methoxybenzonitrile
CID 171025481
1-(2-ethoxy-5-iodo-4-nitrophenyl)ethanone
CID 171033703
2-bromo-1-(4-bromo-2,5-dimethoxyphenyl)ethanone
CID 86014406
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884
4-(2-bromoacetyl)-5-iodo-2-methoxybenzonitrile
CID 171025402
2-amino-1-(4,5-dimethoxy-2-nitrophenyl)ethanone;hydrochloride
CID 117068513
1-(4,5-dimethoxy-2-nitrophenyl)-2-(dimethylamino)ethanone
CID 170896249

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(5-iodo-2-methoxy-4-nitrophenyl)ethanone?
The IUPAC name of 2-bromo-1-(5-iodo-2-methoxy-4-nitrophenyl)ethanone (CID 171012232) is 2-bromo-1-(5-iodo-2-methoxy-4-nitrophenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(5-iodo-2-methoxy-4-nitrophenyl)ethanone?
The canonical SMILES for 2-bromo-1-(5-iodo-2-methoxy-4-nitrophenyl)ethanone is COc1cc([N+](=O)[O-])c(I)cc1C(=O)CBr.
What is the InChIKey of 2-bromo-1-(5-iodo-2-methoxy-4-nitrophenyl)ethanone?
The InChIKey is SLIDKCVWZZZEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrINO4/c1-16-9-3-7(12(14)15)6(11)2-5(9)8(13)4-10/h2-3H,4H2,1H3.
What are the key properties of 2-bromo-1-(5-iodo-2-methoxy-4-nitrophenyl)ethanone?
2-bromo-1-(5-iodo-2-methoxy-4-nitrophenyl)ethanone has a molecular weight of 399.97 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(5-iodo-2-methoxy-4-nitrophenyl)ethanone is sourced from PubChem (CID 171012232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).