2-(2-bromoacetyl)-5-nitrobenzonitrile

C9H5BrN2O3 — CID 88928904

IUPAC2-(2-bromoacetyl)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1C(=O)CBr
InChIInChI=1S/C9H5BrN2O3/c10-4-9(13)8-2-1-7(12(14)15)3-6(8)5-11/h1-3H,4H2
InChIKeyFNGLDGWNYMVMSW-UHFFFAOYSA-N
MW269.05 g/mol
LogP2.04
Rot. Bonds3

About 2-(2-bromoacetyl)-5-nitrobenzonitrile

2-(2-bromoacetyl)-5-nitrobenzonitrile (PubChem CID 88928904) has the molecular formula C9H5BrN2O3 and a molecular weight of 269.05 g/mol. Its IUPAC name is 2-(2-bromoacetyl)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(2-bromoacetyl)-5-nitrobenzonitrile
PubChem CID88928904
Molecular FormulaC9H5BrN2O3
Molecular Weight269.05 g/mol
Exact Mass267.95
IUPAC Name2-(2-bromoacetyl)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1C(=O)CBr
InChIInChI=1S/C9H5BrN2O3/c10-4-9(13)8-2-1-7(12(14)15)3-6(8)5-11/h1-3H,4H2
InChIKeyFNGLDGWNYMVMSW-UHFFFAOYSA-N
XLogP2.04
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.05
LogP ≤ 52.04
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

2-cyano-4-nitrobenzoic acid
CID 14468708
2-(2-bromoacetyl)-5-iodo-4-nitrobenzonitrile
CID 171025621
2-(2-bromoacetyl)-5-methoxybenzonitrile
CID 130066531
2-(2-bromoacetyl)-5-(trifluoromethyl)benzonitrile
CID 91882607
4-(2-bromoacetyl)-2-nitro-3-(trifluoromethyl)benzonitrile
CID 170996585
3-(2-bromoacetyl)-2-hydroxy-6-nitrobenzonitrile
CID 171024946
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
2-bromo-1-(6-nitro-1H-indol-3-yl)ethanone
CID 43308931
2-cyano-4-nitrophenolate
CID 15373227
4-(2-bromoacetyl)-2,3-dichlorobenzonitrile
CID 171008228
2-chloro-5-nitrobenzonitrile;ethane
CID 142105227
3-amino-5-(2-bromoacetyl)-2-nitrobenzonitrile
CID 171014112

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoacetyl)-5-nitrobenzonitrile?
The IUPAC name of 2-(2-bromoacetyl)-5-nitrobenzonitrile (CID 88928904) is 2-(2-bromoacetyl)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(2-bromoacetyl)-5-nitrobenzonitrile?
The canonical SMILES for 2-(2-bromoacetyl)-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1C(=O)CBr.
What is the InChIKey of 2-(2-bromoacetyl)-5-nitrobenzonitrile?
The InChIKey is FNGLDGWNYMVMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2O3/c10-4-9(13)8-2-1-7(12(14)15)3-6(8)5-11/h1-3H,4H2.
What are the key properties of 2-(2-bromoacetyl)-5-nitrobenzonitrile?
2-(2-bromoacetyl)-5-nitrobenzonitrile has a molecular weight of 269.05 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoacetyl)-5-nitrobenzonitrile is sourced from PubChem (CID 88928904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).