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

C10H7BrINO — CID 171025914

IUPAC2-(2-bromoacetyl)-3-iodo-5-methylbenzonitrile
SMILESCc1cc(I)c(C(=O)CBr)c(C#N)c1
InChIInChI=1S/C10H7BrINO/c1-6-2-7(5-13)10(8(12)3-6)9(14)4-11/h2-3H,4H2,1H3
InChIKeyWQBLBGOREZWYTN-UHFFFAOYSA-N
MW363.98 g/mol
LogP3.05
Rot. Bonds2

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

2-(2-bromoacetyl)-3-iodo-5-methylbenzonitrile (PubChem CID 171025914) has the molecular formula C10H7BrINO and a molecular weight of 363.98 g/mol. Its IUPAC name is 2-(2-bromoacetyl)-3-iodo-5-methylbenzonitrile.

Molecular Properties

Compound Name2-(2-bromoacetyl)-3-iodo-5-methylbenzonitrile
PubChem CID171025914
Molecular FormulaC10H7BrINO
Molecular Weight363.98 g/mol
Exact Mass362.88
IUPAC Name2-(2-bromoacetyl)-3-iodo-5-methylbenzonitrile
SMILESCc1cc(I)c(C(=O)CBr)c(C#N)c1
InChIInChI=1S/C10H7BrINO/c1-6-2-7(5-13)10(8(12)3-6)9(14)4-11/h2-3H,4H2,1H3
InChIKeyWQBLBGOREZWYTN-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'}

Analyze 2-(2-bromoacetyl)-3-iodo-5-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-2-(2-bromoacetyl)-3-methylbenzonitrile
CID 171013248
2-chloro-3-iodo-5-methylbenzonitrile
CID 166637915
2-(2-chloroacetyl)-3,5-dimethylbenzonitrile
CID 171015290
5-(2-bromoacetyl)-3-iodo-2-methoxybenzonitrile
CID 171025343
4-(2-bromoacetyl)-2-hydroxy-5-iodobenzonitrile
CID 171019566
4-(2-bromoacetyl)-3-fluoro-5-iodobenzonitrile
CID 171021896
4-(2-bromoacetyl)-5-iodo-2-methoxybenzonitrile
CID 171025402
2-(2-bromoacetyl)-4-iodo-5-methoxybenzonitrile
CID 171025481
3-(2-bromoacetyl)-5-iodo-4-methylbenzonitrile
CID 171025613
2-(2-bromoacetyl)-5-fluoro-4-iodobenzonitrile
CID 171021895
4-(2-bromoacetyl)-3-formyl-5-iodobenzonitrile
CID 171013096
2-(2-bromoacetyl)-4,6-dimethylbenzonitrile
CID 171015930

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoacetyl)-3-iodo-5-methylbenzonitrile?
The IUPAC name of 2-(2-bromoacetyl)-3-iodo-5-methylbenzonitrile (CID 171025914) is 2-(2-bromoacetyl)-3-iodo-5-methylbenzonitrile.
What is the SMILES notation for 2-(2-bromoacetyl)-3-iodo-5-methylbenzonitrile?
The canonical SMILES for 2-(2-bromoacetyl)-3-iodo-5-methylbenzonitrile is Cc1cc(I)c(C(=O)CBr)c(C#N)c1.
What is the InChIKey of 2-(2-bromoacetyl)-3-iodo-5-methylbenzonitrile?
The InChIKey is WQBLBGOREZWYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrINO/c1-6-2-7(5-13)10(8(12)3-6)9(14)4-11/h2-3H,4H2,1H3.
What are the key properties of 2-(2-bromoacetyl)-3-iodo-5-methylbenzonitrile?
2-(2-bromoacetyl)-3-iodo-5-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 2-(2-bromoacetyl)-3-iodo-5-methylbenzonitrile is sourced from PubChem (CID 171025914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).