2-(2-bromoacetyl)-3-iodo-4-nitrobenzonitrile

C9H4BrIN2O3 — CID 171025784

IUPAC2-(2-bromoacetyl)-3-iodo-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(I)c1C(=O)CBr
InChIInChI=1S/C9H4BrIN2O3/c10-3-7(14)8-5(4-12)1-2-6(9(8)11)13(15)16/h1-2H,3H2
InChIKeyOMQHWYFJKCIVCA-UHFFFAOYSA-N
MW394.95 g/mol
LogP2.65
Rot. Bonds3

About 2-(2-bromoacetyl)-3-iodo-4-nitrobenzonitrile

2-(2-bromoacetyl)-3-iodo-4-nitrobenzonitrile (PubChem CID 171025784) has the molecular formula C9H4BrIN2O3 and a molecular weight of 394.95 g/mol. Its IUPAC name is 2-(2-bromoacetyl)-3-iodo-4-nitrobenzonitrile.

Molecular Properties

Compound Name2-(2-bromoacetyl)-3-iodo-4-nitrobenzonitrile
PubChem CID171025784
Molecular FormulaC9H4BrIN2O3
Molecular Weight394.95 g/mol
Exact Mass393.85
IUPAC Name2-(2-bromoacetyl)-3-iodo-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(I)c1C(=O)CBr
InChIInChI=1S/C9H4BrIN2O3/c10-3-7(14)8-5(4-12)1-2-6(9(8)11)13(15)16/h1-2H,3H2
InChIKeyOMQHWYFJKCIVCA-UHFFFAOYSA-N
XLogP2.65
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.95
LogP ≤ 52.65
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-(2-bromo-3-iodo-4-nitrophenyl)ethanone
CID 171001694
2-(2-bromoacetyl)-5-iodo-4-nitrobenzonitrile
CID 171025621
6-cyano-3-iodo-2-nitrobenzamide
CID 171025880
3-(2-bromoacetyl)-2-hydroxy-6-nitrobenzonitrile
CID 171024946
ethyl 3-cyano-2-iodo-6-nitrobenzoate
CID 134641517
6-cyano-2-hydroxy-3-nitrobenzoic acid
CID 131403400
3-amino-4-(2-bromoacetyl)-5-nitrobenzonitrile
CID 171014382
ethyl 2-(bromomethyl)-6-cyano-3-nitrobenzoate
CID 134650749
2-chloro-6-cyano-3-nitrobenzoic acid
CID 131489315
1-(2-amino-3-hydroxy-6-nitrophenyl)-2-bromoethanone
CID 171022950
2-(2-bromoacetyl)-5-nitrobenzonitrile
CID 88928904
4-(2-bromoacetyl)-2-nitro-3-(trifluoromethyl)benzonitrile
CID 170996585

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoacetyl)-3-iodo-4-nitrobenzonitrile?
The IUPAC name of 2-(2-bromoacetyl)-3-iodo-4-nitrobenzonitrile (CID 171025784) is 2-(2-bromoacetyl)-3-iodo-4-nitrobenzonitrile.
What is the SMILES notation for 2-(2-bromoacetyl)-3-iodo-4-nitrobenzonitrile?
The canonical SMILES for 2-(2-bromoacetyl)-3-iodo-4-nitrobenzonitrile is N#Cc1ccc([N+](=O)[O-])c(I)c1C(=O)CBr.
What is the InChIKey of 2-(2-bromoacetyl)-3-iodo-4-nitrobenzonitrile?
The InChIKey is OMQHWYFJKCIVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrIN2O3/c10-3-7(14)8-5(4-12)1-2-6(9(8)11)13(15)16/h1-2H,3H2.
What are the key properties of 2-(2-bromoacetyl)-3-iodo-4-nitrobenzonitrile?
2-(2-bromoacetyl)-3-iodo-4-nitrobenzonitrile has a molecular weight of 394.95 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoacetyl)-3-iodo-4-nitrobenzonitrile is sourced from PubChem (CID 171025784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).