4-(2-bromoacetyl)-2-hydroxy-5-iodobenzonitrile

C9H5BrINO2 — CID 171019566

IUPAC4-(2-bromoacetyl)-2-hydroxy-5-iodobenzonitrile
SMILESN#Cc1cc(I)c(C(=O)CBr)cc1O
InChIInChI=1S/C9H5BrINO2/c10-3-9(14)6-2-8(13)5(4-12)1-7(6)11/h1-2,13H,3H2
InChIKeyFQRLBBCOEFKFRP-UHFFFAOYSA-N
MW365.95 g/mol
LogP2.45
Rot. Bonds2

About 4-(2-bromoacetyl)-2-hydroxy-5-iodobenzonitrile

4-(2-bromoacetyl)-2-hydroxy-5-iodobenzonitrile (PubChem CID 171019566) has the molecular formula C9H5BrINO2 and a molecular weight of 365.95 g/mol. Its IUPAC name is 4-(2-bromoacetyl)-2-hydroxy-5-iodobenzonitrile.

Molecular Properties

Compound Name4-(2-bromoacetyl)-2-hydroxy-5-iodobenzonitrile
PubChem CID171019566
Molecular FormulaC9H5BrINO2
Molecular Weight365.95 g/mol
Exact Mass364.85
IUPAC Name4-(2-bromoacetyl)-2-hydroxy-5-iodobenzonitrile
SMILESN#Cc1cc(I)c(C(=O)CBr)cc1O
InChIInChI=1S/C9H5BrINO2/c10-3-9(14)6-2-8(13)5(4-12)1-7(6)11/h1-2,13H,3H2
InChIKeyFQRLBBCOEFKFRP-UHFFFAOYSA-N
XLogP2.45
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.95
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromoacetyl)-5-iodo-2-methoxybenzonitrile
CID 171025402
3-(2-bromoacetyl)-4-hydroxy-5-iodobenzonitrile
CID 171019632
2-(2-bromoacetyl)-5-formyl-4-iodobenzonitrile
CID 171013095
2-(2-bromoacetyl)-5-fluoro-4-iodobenzonitrile
CID 171021895
2-(2-bromoacetyl)-5-iodo-4-nitrobenzonitrile
CID 171025621
2-(2-bromoacetyl)-5-iodo-4-(trifluoromethyl)benzonitrile
CID 171025067
3-(2-bromoacetyl)-5-iodo-4-methylbenzonitrile
CID 171025613
2-(2-bromoacetyl)-4-iodo-5-methoxybenzonitrile
CID 171025481
5-(2-bromoacetyl)-2,3-dihydroxybenzonitrile
CID 21459065
2-(2-bromoacetyl)-3-iodo-5-methylbenzonitrile
CID 171025914
5-(2-bromoacetyl)-3-iodo-2-methoxybenzonitrile
CID 171025343
4-(2-bromoacetyl)-3-fluoro-5-iodobenzonitrile
CID 171021896

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoacetyl)-2-hydroxy-5-iodobenzonitrile?
The IUPAC name of 4-(2-bromoacetyl)-2-hydroxy-5-iodobenzonitrile (CID 171019566) is 4-(2-bromoacetyl)-2-hydroxy-5-iodobenzonitrile.
What is the SMILES notation for 4-(2-bromoacetyl)-2-hydroxy-5-iodobenzonitrile?
The canonical SMILES for 4-(2-bromoacetyl)-2-hydroxy-5-iodobenzonitrile is N#Cc1cc(I)c(C(=O)CBr)cc1O.
What is the InChIKey of 4-(2-bromoacetyl)-2-hydroxy-5-iodobenzonitrile?
The InChIKey is FQRLBBCOEFKFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrINO2/c10-3-9(14)6-2-8(13)5(4-12)1-7(6)11/h1-2,13H,3H2.
What are the key properties of 4-(2-bromoacetyl)-2-hydroxy-5-iodobenzonitrile?
4-(2-bromoacetyl)-2-hydroxy-5-iodobenzonitrile has a molecular weight of 365.95 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoacetyl)-2-hydroxy-5-iodobenzonitrile is sourced from PubChem (CID 171019566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).