2-bromo-1-(6-nitro-1-benzofuran-2-yl)ethanone

C10H6BrNO4 — CID 150565982

IUPAC2-bromo-1-(6-nitro-1-benzofuran-2-yl)ethanone
SMILESO=C(CBr)c1cc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C10H6BrNO4/c11-5-8(13)10-3-6-1-2-7(12(14)15)4-9(6)16-10/h1-4H,5H2
InChIKeyIKVLDRKCPXDBKP-UHFFFAOYSA-N
MW284.07 g/mol
LogP2.92
Rot. Bonds3

About 2-bromo-1-(6-nitro-1-benzofuran-2-yl)ethanone

2-bromo-1-(6-nitro-1-benzofuran-2-yl)ethanone (PubChem CID 150565982) has the molecular formula C10H6BrNO4 and a molecular weight of 284.07 g/mol. Its IUPAC name is 2-bromo-1-(6-nitro-1-benzofuran-2-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(6-nitro-1-benzofuran-2-yl)ethanone
PubChem CID150565982
Molecular FormulaC10H6BrNO4
Molecular Weight284.07 g/mol
Exact Mass282.95
IUPAC Name2-bromo-1-(6-nitro-1-benzofuran-2-yl)ethanone
SMILESO=C(CBr)c1cc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C10H6BrNO4/c11-5-8(13)10-3-6-1-2-7(12(14)15)4-9(6)16-10/h1-4H,5H2
InChIKeyIKVLDRKCPXDBKP-UHFFFAOYSA-N
XLogP2.92
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.07
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-benzo[f][1]benzofuran-2-yl-2-bromoethanone
CID 165356298
5-nitro-1-benzofuran-2-carbohydrazide
CID 30772172
ethyl 7-nitro-2-oxochromene-3-carboxylate
CID 3027556
6-nitro-N-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide
CID 155234475
2-bromo-1-(5-nitrofuran-2-yl)ethanone
CID 11241786
2-(2-bromoacetyl)-5-nitrobenzonitrile
CID 88928904
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
2-bromo-1-(6-nitro-1H-indol-3-yl)ethanone
CID 43308931
4-(7-nitro-2-oxochromen-3-yl)benzoic acid
CID 170776286
benzyl 5-nitro-1-benzofuran-2-carboxylate
CID 77230405
2-imino-7-nitrochromene-3-carbothioamide
CID 175404681
(4-hydroxyphenyl)-(5-nitro-1-benzofuran-2-yl)methanone
CID 154334241

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(6-nitro-1-benzofuran-2-yl)ethanone?
The IUPAC name of 2-bromo-1-(6-nitro-1-benzofuran-2-yl)ethanone (CID 150565982) is 2-bromo-1-(6-nitro-1-benzofuran-2-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(6-nitro-1-benzofuran-2-yl)ethanone?
The canonical SMILES for 2-bromo-1-(6-nitro-1-benzofuran-2-yl)ethanone is O=C(CBr)c1cc2ccc([N+](=O)[O-])cc2o1.
What is the InChIKey of 2-bromo-1-(6-nitro-1-benzofuran-2-yl)ethanone?
The InChIKey is IKVLDRKCPXDBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNO4/c11-5-8(13)10-3-6-1-2-7(12(14)15)4-9(6)16-10/h1-4H,5H2.
What are the key properties of 2-bromo-1-(6-nitro-1-benzofuran-2-yl)ethanone?
2-bromo-1-(6-nitro-1-benzofuran-2-yl)ethanone has a molecular weight of 284.07 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(6-nitro-1-benzofuran-2-yl)ethanone is sourced from PubChem (CID 150565982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).