3-(2-bromoacetyl)-5-iodo-4-methylbenzonitrile

C10H7BrINO — CID 171025613

IUPAC3-(2-bromoacetyl)-5-iodo-4-methylbenzonitrile
SMILESCc1c(I)cc(C#N)cc1C(=O)CBr
InChIInChI=1S/C10H7BrINO/c1-6-8(10(14)4-11)2-7(5-13)3-9(6)12/h2-3H,4H2,1H3
InChIKeyCXFGHUCRWALJQS-UHFFFAOYSA-N
MW363.98 g/mol
LogP3.05
Rot. Bonds2

About 3-(2-bromoacetyl)-5-iodo-4-methylbenzonitrile

3-(2-bromoacetyl)-5-iodo-4-methylbenzonitrile (PubChem CID 171025613) has the molecular formula C10H7BrINO and a molecular weight of 363.98 g/mol. Its IUPAC name is 3-(2-bromoacetyl)-5-iodo-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(2-bromoacetyl)-5-iodo-4-methylbenzonitrile
PubChem CID171025613
Molecular FormulaC10H7BrINO
Molecular Weight363.98 g/mol
Exact Mass362.88
IUPAC Name3-(2-bromoacetyl)-5-iodo-4-methylbenzonitrile
SMILESCc1c(I)cc(C#N)cc1C(=O)CBr
InChIInChI=1S/C10H7BrINO/c1-6-8(10(14)4-11)2-7(5-13)3-9(6)12/h2-3H,4H2,1H3
InChIKeyCXFGHUCRWALJQS-UHFFFAOYSA-N
XLogP3.05
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.98
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromoacetyl)-4-hydroxy-5-iodobenzonitrile
CID 171019632
4-(2-bromoacetyl)-3-formyl-5-iodobenzonitrile
CID 171013096
4-(2-bromoacetyl)-3-fluoro-5-iodobenzonitrile
CID 171021896
4-(2-bromoacetyl)-2-hydroxy-5-iodobenzonitrile
CID 171019566
3-amino-5-(2-bromoacetyl)-4-hydroxybenzonitrile
CID 171011550
4-(2-bromoacetyl)-5-iodo-2-methoxybenzonitrile
CID 171025402
2-bromo-1-(4-bromo-2-iodo-5-methylphenyl)ethanone
CID 171033512
2-(2-bromoacetyl)-3-iodo-5-methylbenzonitrile
CID 171025914
2-(2-bromoacetyl)-4-iodo-5-methoxybenzonitrile
CID 171025481
3,4-dimethyl-5-[2-(methylamino)acetyl]benzonitrile
CID 117291022
3-(2-chloroacetyl)-5-fluoro-4-methylbenzonitrile
CID 171011018
2-(2-bromoacetyl)-5-fluoro-4-iodobenzonitrile
CID 171021895

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoacetyl)-5-iodo-4-methylbenzonitrile?
The IUPAC name of 3-(2-bromoacetyl)-5-iodo-4-methylbenzonitrile (CID 171025613) is 3-(2-bromoacetyl)-5-iodo-4-methylbenzonitrile.
What is the SMILES notation for 3-(2-bromoacetyl)-5-iodo-4-methylbenzonitrile?
The canonical SMILES for 3-(2-bromoacetyl)-5-iodo-4-methylbenzonitrile is Cc1c(I)cc(C#N)cc1C(=O)CBr.
What is the InChIKey of 3-(2-bromoacetyl)-5-iodo-4-methylbenzonitrile?
The InChIKey is CXFGHUCRWALJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrINO/c1-6-8(10(14)4-11)2-7(5-13)3-9(6)12/h2-3H,4H2,1H3.
What are the key properties of 3-(2-bromoacetyl)-5-iodo-4-methylbenzonitrile?
3-(2-bromoacetyl)-5-iodo-4-methylbenzonitrile has a molecular weight of 363.98 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoacetyl)-5-iodo-4-methylbenzonitrile is sourced from PubChem (CID 171025613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).