4-(2-bromoacetyl)-2,3-dichlorobenzonitrile

C9H4BrCl2NO — CID 171008228

IUPAC4-(2-bromoacetyl)-2,3-dichlorobenzonitrile
SMILESN#Cc1ccc(C(=O)CBr)c(Cl)c1Cl
InChIInChI=1S/C9H4BrCl2NO/c10-3-7(14)6-2-1-5(4-13)8(11)9(6)12/h1-2H,3H2
InChIKeyVDTXKNIHXYIHIF-UHFFFAOYSA-N
MW292.95 g/mol
LogP3.44
Rot. Bonds2

About 4-(2-bromoacetyl)-2,3-dichlorobenzonitrile

4-(2-bromoacetyl)-2,3-dichlorobenzonitrile (PubChem CID 171008228) has the molecular formula C9H4BrCl2NO and a molecular weight of 292.95 g/mol. Its IUPAC name is 4-(2-bromoacetyl)-2,3-dichlorobenzonitrile.

Molecular Properties

Compound Name4-(2-bromoacetyl)-2,3-dichlorobenzonitrile
PubChem CID171008228
Molecular FormulaC9H4BrCl2NO
Molecular Weight292.95 g/mol
Exact Mass290.89
IUPAC Name4-(2-bromoacetyl)-2,3-dichlorobenzonitrile
SMILESN#Cc1ccc(C(=O)CBr)c(Cl)c1Cl
InChIInChI=1S/C9H4BrCl2NO/c10-3-7(14)6-2-1-5(4-13)8(11)9(6)12/h1-2H,3H2
InChIKeyVDTXKNIHXYIHIF-UHFFFAOYSA-N
XLogP3.44
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.95
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-dichloro-4-cyanobenzoic acid
CID 123228484
ethyl 2,3-dichloro-4-cyanobenzoate
CID 134651473
4-(2-bromoacetyl)-3-formyl-2-methylbenzonitrile
CID 171017471
2-(2-bromoacetyl)-5-nitrobenzonitrile
CID 88928904
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
2-amino-3-(2-bromoacetyl)-4-hydroxybenzonitrile
CID 171011750
1-(3-amino-4-bromo-2-chlorophenyl)-2-bromoethanone
CID 171012441
4-acetyl-2-chloro-3-nitrobenzonitrile
CID 171005408
2-bromo-1-(2-bromo-3,4-dichlorophenyl)ethanone
CID 171004805
2-bromo-1-(3,4-dichloro-2-hydroxyphenyl)ethanone
CID 54857524

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoacetyl)-2,3-dichlorobenzonitrile?
The IUPAC name of 4-(2-bromoacetyl)-2,3-dichlorobenzonitrile (CID 171008228) is 4-(2-bromoacetyl)-2,3-dichlorobenzonitrile.
What is the SMILES notation for 4-(2-bromoacetyl)-2,3-dichlorobenzonitrile?
The canonical SMILES for 4-(2-bromoacetyl)-2,3-dichlorobenzonitrile is N#Cc1ccc(C(=O)CBr)c(Cl)c1Cl.
What is the InChIKey of 4-(2-bromoacetyl)-2,3-dichlorobenzonitrile?
The InChIKey is VDTXKNIHXYIHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrCl2NO/c10-3-7(14)6-2-1-5(4-13)8(11)9(6)12/h1-2H,3H2.
What are the key properties of 4-(2-bromoacetyl)-2,3-dichlorobenzonitrile?
4-(2-bromoacetyl)-2,3-dichlorobenzonitrile has a molecular weight of 292.95 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoacetyl)-2,3-dichlorobenzonitrile is sourced from PubChem (CID 171008228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).