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

C10H7BrINO2 — CID 171025343

IUPAC5-(2-bromoacetyl)-3-iodo-2-methoxybenzonitrile
SMILESCOc1c(I)cc(C(=O)CBr)cc1C#N
InChIInChI=1S/C10H7BrINO2/c1-15-10-7(5-13)2-6(3-8(10)12)9(14)4-11/h2-3H,4H2,1H3
InChIKeyWGWKRVMTELEBSP-UHFFFAOYSA-N
MW379.98 g/mol
LogP2.75
Rot. Bonds3

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

5-(2-bromoacetyl)-3-iodo-2-methoxybenzonitrile (PubChem CID 171025343) has the molecular formula C10H7BrINO2 and a molecular weight of 379.98 g/mol. Its IUPAC name is 5-(2-bromoacetyl)-3-iodo-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-(2-bromoacetyl)-3-iodo-2-methoxybenzonitrile
PubChem CID171025343
Molecular FormulaC10H7BrINO2
Molecular Weight379.98 g/mol
Exact Mass378.87
IUPAC Name5-(2-bromoacetyl)-3-iodo-2-methoxybenzonitrile
SMILESCOc1c(I)cc(C(=O)CBr)cc1C#N
InChIInChI=1S/C10H7BrINO2/c1-15-10-7(5-13)2-6(3-8(10)12)9(14)4-11/h2-3H,4H2,1H3
InChIKeyWGWKRVMTELEBSP-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

5-(2-bromoacetyl)-2-hydroxy-3-methoxybenzonitrile
CID 171021227
2-(2-bromoacetyl)-4-iodo-5-methoxybenzonitrile
CID 171025481
5-(2-bromoacetyl)-3-methoxy-2-nitrobenzonitrile
CID 171027411
4-(2-bromoacetyl)-5-iodo-2-methoxybenzonitrile
CID 171025402
5-acetyl-3-bromo-2-methoxybenzonitrile
CID 171005539
2-(2-bromoacetyl)-5-methoxybenzonitrile
CID 130066531
5-(2-bromoacetyl)-2,3-dihydroxybenzonitrile
CID 21459065
2-(2-bromoacetyl)-3-iodo-5-methylbenzonitrile
CID 171025914
1-(3-bromo-5-iodo-4-methoxyphenyl)-2-chloroethanone
CID 171010318
2-bromo-1-(5-fluoro-3-iodo-2-methoxyphenyl)ethanone
CID 171022554
3-(2-chloroacetyl)-5-iodo-2-methoxybenzonitrile
CID 171025598
3-hydroxy-2-methoxy-5-[2-(methylamino)acetyl]benzonitrile
CID 117313902

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoacetyl)-3-iodo-2-methoxybenzonitrile?
The IUPAC name of 5-(2-bromoacetyl)-3-iodo-2-methoxybenzonitrile (CID 171025343) is 5-(2-bromoacetyl)-3-iodo-2-methoxybenzonitrile.
What is the SMILES notation for 5-(2-bromoacetyl)-3-iodo-2-methoxybenzonitrile?
The canonical SMILES for 5-(2-bromoacetyl)-3-iodo-2-methoxybenzonitrile is COc1c(I)cc(C(=O)CBr)cc1C#N.
What is the InChIKey of 5-(2-bromoacetyl)-3-iodo-2-methoxybenzonitrile?
The InChIKey is WGWKRVMTELEBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrINO2/c1-15-10-7(5-13)2-6(3-8(10)12)9(14)4-11/h2-3H,4H2,1H3.
What are the key properties of 5-(2-bromoacetyl)-3-iodo-2-methoxybenzonitrile?
5-(2-bromoacetyl)-3-iodo-2-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 5-(2-bromoacetyl)-3-iodo-2-methoxybenzonitrile is sourced from PubChem (CID 171025343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).