5-(2-bromoacetyl)-3-iodo-2-nitrobenzaldehyde

C9H5BrINO4 — CID 171016643

IUPAC5-(2-bromoacetyl)-3-iodo-2-nitrobenzaldehyde
SMILESO=Cc1cc(C(=O)CBr)cc(I)c1[N+](=O)[O-]
InChIInChI=1S/C9H5BrINO4/c10-3-8(14)5-1-6(4-13)9(12(15)16)7(11)2-5/h1-2,4H,3H2
InChIKeyHZFBUSHWKZKUAG-UHFFFAOYSA-N
MW397.95 g/mol
LogP2.59
Rot. Bonds4

About 5-(2-bromoacetyl)-3-iodo-2-nitrobenzaldehyde

5-(2-bromoacetyl)-3-iodo-2-nitrobenzaldehyde (PubChem CID 171016643) has the molecular formula C9H5BrINO4 and a molecular weight of 397.95 g/mol. Its IUPAC name is 5-(2-bromoacetyl)-3-iodo-2-nitrobenzaldehyde.

Molecular Properties

Compound Name5-(2-bromoacetyl)-3-iodo-2-nitrobenzaldehyde
PubChem CID171016643
Molecular FormulaC9H5BrINO4
Molecular Weight397.95 g/mol
Exact Mass396.84
IUPAC Name5-(2-bromoacetyl)-3-iodo-2-nitrobenzaldehyde
SMILESO=Cc1cc(C(=O)CBr)cc(I)c1[N+](=O)[O-]
InChIInChI=1S/C9H5BrINO4/c10-3-8(14)5-1-6(4-13)9(12(15)16)7(11)2-5/h1-2,4H,3H2
InChIKeyHZFBUSHWKZKUAG-UHFFFAOYSA-N
XLogP2.59
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

4-(2-chloroacetyl)-2-formyl-6-iodobenzonitrile
CID 171013098
2-(2-bromoacetyl)-5-formyl-4-iodobenzonitrile
CID 171013095
2-(2-bromoacetyl)-4-nitro-5-(trifluoromethyl)benzaldehyde
CID 171015020
2-(2-bromoacetyl)-5-iodo-4-nitrobenzonitrile
CID 171025621
5-acetyl-3-chloro-2-nitrobenzaldehyde
CID 171004390
3-amino-5-(2-bromoacetyl)-2-nitrobenzonitrile
CID 171014112
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
2-(2-bromoacetyl)-3-methoxy-5-nitrobenzaldehyde
CID 171023169
5-(2-bromoacetyl)-3-methoxy-2-nitrobenzonitrile
CID 171027411
4-(2-bromoacetyl)-3-formyl-5-iodobenzonitrile
CID 171013096
2-bromo-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone
CID 131878866
5-(2-bromoacetyl)-3-iodo-2-methoxybenzonitrile
CID 171025343

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoacetyl)-3-iodo-2-nitrobenzaldehyde?
The IUPAC name of 5-(2-bromoacetyl)-3-iodo-2-nitrobenzaldehyde (CID 171016643) is 5-(2-bromoacetyl)-3-iodo-2-nitrobenzaldehyde.
What is the SMILES notation for 5-(2-bromoacetyl)-3-iodo-2-nitrobenzaldehyde?
The canonical SMILES for 5-(2-bromoacetyl)-3-iodo-2-nitrobenzaldehyde is O=Cc1cc(C(=O)CBr)cc(I)c1[N+](=O)[O-].
What is the InChIKey of 5-(2-bromoacetyl)-3-iodo-2-nitrobenzaldehyde?
The InChIKey is HZFBUSHWKZKUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrINO4/c10-3-8(14)5-1-6(4-13)9(12(15)16)7(11)2-5/h1-2,4H,3H2.
What are the key properties of 5-(2-bromoacetyl)-3-iodo-2-nitrobenzaldehyde?
5-(2-bromoacetyl)-3-iodo-2-nitrobenzaldehyde has a molecular weight of 397.95 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoacetyl)-3-iodo-2-nitrobenzaldehyde is sourced from PubChem (CID 171016643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).