2-(2-bromoacetyl)-4-iodo-5-methoxybenzonitrile

C10H7BrINO2 — CID 171025481

IUPAC2-(2-bromoacetyl)-4-iodo-5-methoxybenzonitrile
SMILESCOc1cc(C#N)c(C(=O)CBr)cc1I
InChIInChI=1S/C10H7BrINO2/c1-15-10-2-6(5-13)7(3-8(10)12)9(14)4-11/h2-3H,4H2,1H3
InChIKeyMNBHVTAVESIDSH-UHFFFAOYSA-N
MW379.98 g/mol
LogP2.75
Rot. Bonds3

About 2-(2-bromoacetyl)-4-iodo-5-methoxybenzonitrile

2-(2-bromoacetyl)-4-iodo-5-methoxybenzonitrile (PubChem CID 171025481) has the molecular formula C10H7BrINO2 and a molecular weight of 379.98 g/mol. Its IUPAC name is 2-(2-bromoacetyl)-4-iodo-5-methoxybenzonitrile.

Molecular Properties

Compound Name2-(2-bromoacetyl)-4-iodo-5-methoxybenzonitrile
PubChem CID171025481
Molecular FormulaC10H7BrINO2
Molecular Weight379.98 g/mol
Exact Mass378.87
IUPAC Name2-(2-bromoacetyl)-4-iodo-5-methoxybenzonitrile
SMILESCOc1cc(C#N)c(C(=O)CBr)cc1I
InChIInChI=1S/C10H7BrINO2/c1-15-10-2-6(5-13)7(3-8(10)12)9(14)4-11/h2-3H,4H2,1H3
InChIKeyMNBHVTAVESIDSH-UHFFFAOYSA-N
XLogP2.75
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.98
LogP ≤ 52.75
H-Bond Donors ≤ 50
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
2-(2-bromoacetyl)-5-fluoro-4-iodobenzonitrile
CID 171021895
2-(2-bromoacetyl)-5-formyl-4-iodobenzonitrile
CID 171013095
4-(2-chloroacetyl)-2-iodo-5-methoxybenzonitrile
CID 171025443
2-(2-bromoacetyl)-5-methoxybenzonitrile
CID 130066531
ethyl 2-cyano-4-iodo-5-methoxybenzoate
CID 134643414
5-(2-bromoacetyl)-3-iodo-2-methoxybenzonitrile
CID 171025343
methyl 4-cyano-5-iodo-2-methoxybenzoate
CID 131602353
2-(2-bromoacetyl)-5-iodo-4-nitrobenzonitrile
CID 171025621
2-(2-bromoacetyl)-5-iodo-4-(trifluoromethyl)benzonitrile
CID 171025067
5-(2-bromoacetyl)-2-hydroxy-3-methoxybenzonitrile
CID 171021227
2-bromo-1-(5-iodo-2-methoxy-4-nitrophenyl)ethanone
CID 171012232

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoacetyl)-4-iodo-5-methoxybenzonitrile?
The IUPAC name of 2-(2-bromoacetyl)-4-iodo-5-methoxybenzonitrile (CID 171025481) is 2-(2-bromoacetyl)-4-iodo-5-methoxybenzonitrile.
What is the SMILES notation for 2-(2-bromoacetyl)-4-iodo-5-methoxybenzonitrile?
The canonical SMILES for 2-(2-bromoacetyl)-4-iodo-5-methoxybenzonitrile is COc1cc(C#N)c(C(=O)CBr)cc1I.
What is the InChIKey of 2-(2-bromoacetyl)-4-iodo-5-methoxybenzonitrile?
The InChIKey is MNBHVTAVESIDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrINO2/c1-15-10-2-6(5-13)7(3-8(10)12)9(14)4-11/h2-3H,4H2,1H3.
What are the key properties of 2-(2-bromoacetyl)-4-iodo-5-methoxybenzonitrile?
2-(2-bromoacetyl)-4-iodo-5-methoxybenzonitrile has a molecular weight of 379.98 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoacetyl)-4-iodo-5-methoxybenzonitrile is sourced from PubChem (CID 171025481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).