2-(2-chloroacetyl)-4-hydroxy-6-nitrobenzonitrile

C9H5ClN2O4 — CID 171024602

IUPAC2-(2-chloroacetyl)-4-hydroxy-6-nitrobenzonitrile
SMILESN#Cc1c(C(=O)CCl)cc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H5ClN2O4/c10-3-9(14)6-1-5(13)2-8(12(15)16)7(6)4-11/h1-2,13H,3H2
InChIKeyICYBFBLLWTUCEO-UHFFFAOYSA-N
MW240.60 g/mol
LogP1.59
Rot. Bonds3

About 2-(2-chloroacetyl)-4-hydroxy-6-nitrobenzonitrile

2-(2-chloroacetyl)-4-hydroxy-6-nitrobenzonitrile (PubChem CID 171024602) has the molecular formula C9H5ClN2O4 and a molecular weight of 240.60 g/mol. Its IUPAC name is 2-(2-chloroacetyl)-4-hydroxy-6-nitrobenzonitrile.

Molecular Properties

Compound Name2-(2-chloroacetyl)-4-hydroxy-6-nitrobenzonitrile
PubChem CID171024602
Molecular FormulaC9H5ClN2O4
Molecular Weight240.60 g/mol
Exact Mass239.99
IUPAC Name2-(2-chloroacetyl)-4-hydroxy-6-nitrobenzonitrile
SMILESN#Cc1c(C(=O)CCl)cc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H5ClN2O4/c10-3-9(14)6-1-5(13)2-8(12(15)16)7(6)4-11/h1-2,13H,3H2
InChIKeyICYBFBLLWTUCEO-UHFFFAOYSA-N
XLogP1.59
TPSA104.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.60
LogP ≤ 51.59
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

1-(2-amino-5-hydroxy-3-nitrophenyl)-2-chloroethanone
CID 171023003
2-(2-chloroacetyl)-6-fluoro-4-hydroxybenzonitrile
CID 171020679
6-(2-chloroacetyl)-2-formyl-3-nitrobenzonitrile
CID 171018902
4-(2-chloroacetyl)-2-nitro-6-(trifluoromethyl)benzonitrile
CID 170996561
5-(2-chloroacetyl)-2-formyl-4-nitrobenzonitrile
CID 171019695
2-chloro-1-(3-fluoro-5-hydroxy-2-nitrophenyl)ethanone
CID 171021910
2-(2-chloroacetyl)-6-hydroxy-4-iodobenzonitrile
CID 171020132
3-(2-chloroacetyl)-2-iodo-5-nitrobenzonitrile
CID 171025724
2-cyano-5-ethyl-3-nitrobenzoic acid
CID 119016246
5-(bromomethyl)-2-cyano-3-nitrobenzoic acid
CID 131617428
2-acetyl-4-ethoxy-6-nitrobenzonitrile
CID 171031047
3-(2-bromoacetyl)-2-hydroxy-6-nitrobenzonitrile
CID 171024946

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroacetyl)-4-hydroxy-6-nitrobenzonitrile?
The IUPAC name of 2-(2-chloroacetyl)-4-hydroxy-6-nitrobenzonitrile (CID 171024602) is 2-(2-chloroacetyl)-4-hydroxy-6-nitrobenzonitrile.
What is the SMILES notation for 2-(2-chloroacetyl)-4-hydroxy-6-nitrobenzonitrile?
The canonical SMILES for 2-(2-chloroacetyl)-4-hydroxy-6-nitrobenzonitrile is N#Cc1c(C(=O)CCl)cc(O)cc1[N+](=O)[O-].
What is the InChIKey of 2-(2-chloroacetyl)-4-hydroxy-6-nitrobenzonitrile?
The InChIKey is ICYBFBLLWTUCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O4/c10-3-9(14)6-1-5(13)2-8(12(15)16)7(6)4-11/h1-2,13H,3H2.
What are the key properties of 2-(2-chloroacetyl)-4-hydroxy-6-nitrobenzonitrile?
2-(2-chloroacetyl)-4-hydroxy-6-nitrobenzonitrile has a molecular weight of 240.60 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroacetyl)-4-hydroxy-6-nitrobenzonitrile is sourced from PubChem (CID 171024602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).