3-(2-bromoacetyl)-2-hydroxy-6-nitrobenzonitrile

C9H5BrN2O4 — CID 171024946

IUPAC3-(2-bromoacetyl)-2-hydroxy-6-nitrobenzonitrile
SMILESN#Cc1c([N+](=O)[O-])ccc(C(=O)CBr)c1O
InChIInChI=1S/C9H5BrN2O4/c10-3-8(13)5-1-2-7(12(15)16)6(4-11)9(5)14/h1-2,14H,3H2
InChIKeyPIPXWABLGGSVEU-UHFFFAOYSA-N
MW285.05 g/mol
LogP1.75
Rot. Bonds3

About 3-(2-bromoacetyl)-2-hydroxy-6-nitrobenzonitrile

3-(2-bromoacetyl)-2-hydroxy-6-nitrobenzonitrile (PubChem CID 171024946) has the molecular formula C9H5BrN2O4 and a molecular weight of 285.05 g/mol. Its IUPAC name is 3-(2-bromoacetyl)-2-hydroxy-6-nitrobenzonitrile.

Molecular Properties

Compound Name3-(2-bromoacetyl)-2-hydroxy-6-nitrobenzonitrile
PubChem CID171024946
Molecular FormulaC9H5BrN2O4
Molecular Weight285.05 g/mol
Exact Mass283.94
IUPAC Name3-(2-bromoacetyl)-2-hydroxy-6-nitrobenzonitrile
SMILESN#Cc1c([N+](=O)[O-])ccc(C(=O)CBr)c1O
InChIInChI=1S/C9H5BrN2O4/c10-3-8(13)5-1-2-7(12(15)16)6(4-11)9(5)14/h1-2,14H,3H2
InChIKeyPIPXWABLGGSVEU-UHFFFAOYSA-N
XLogP1.75
TPSA104.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.05
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-bromoacetyl)-5-nitrobenzonitrile
CID 88928904
2-(2-bromoacetyl)-5-iodo-4-nitrobenzonitrile
CID 171025621
3-bromo-2-cyano-4-nitrobenzoic acid
CID 131474377
2-bromo-1-(2-bromo-3-iodo-4-nitrophenyl)ethanone
CID 171001694
2-(2-bromoacetyl)-3-iodo-4-nitrobenzonitrile
CID 171025784
ethyl 2-bromo-3-cyano-4-nitrobenzoate
CID 134650486
6-(2-bromoacetyl)-2-fluoro-3-hydroxybenzonitrile
CID 171020748
4-(2-bromoacetyl)-2-nitro-3-(trifluoromethyl)benzonitrile
CID 170996585
2-amino-3-hydroxy-6-nitrobenzonitrile
CID 171018562
6-(2-chloroacetyl)-2-formyl-3-nitrobenzonitrile
CID 171018902
2-acetyl-3-methyl-6-nitrobenzonitrile
CID 170995724
2-bromo-1-(5-fluoro-2-hydroxy-3-nitrophenyl)ethanone
CID 53441697

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoacetyl)-2-hydroxy-6-nitrobenzonitrile?
The IUPAC name of 3-(2-bromoacetyl)-2-hydroxy-6-nitrobenzonitrile (CID 171024946) is 3-(2-bromoacetyl)-2-hydroxy-6-nitrobenzonitrile.
What is the SMILES notation for 3-(2-bromoacetyl)-2-hydroxy-6-nitrobenzonitrile?
The canonical SMILES for 3-(2-bromoacetyl)-2-hydroxy-6-nitrobenzonitrile is N#Cc1c([N+](=O)[O-])ccc(C(=O)CBr)c1O.
What is the InChIKey of 3-(2-bromoacetyl)-2-hydroxy-6-nitrobenzonitrile?
The InChIKey is PIPXWABLGGSVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2O4/c10-3-8(13)5-1-2-7(12(15)16)6(4-11)9(5)14/h1-2,14H,3H2.
What are the key properties of 3-(2-bromoacetyl)-2-hydroxy-6-nitrobenzonitrile?
3-(2-bromoacetyl)-2-hydroxy-6-nitrobenzonitrile has a molecular weight of 285.05 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoacetyl)-2-hydroxy-6-nitrobenzonitrile is sourced from PubChem (CID 171024946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).