2,2-dibromo-3-(2-methoxyphenyl)-3-oxopropanenitrile

C10H7Br2NO2 — CID 23039923

IUPAC2,2-dibromo-3-(2-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1ccccc1C(=O)C(Br)(Br)C#N
InChIInChI=1S/C10H7Br2NO2/c1-15-8-5-3-2-4-7(8)9(14)10(11,12)6-13/h2-5H,1H3
InChIKeyBLNPXWDXGBIVMB-UHFFFAOYSA-N
MW332.98 g/mol
LogP2.89
Rot. Bonds3

About 2,2-dibromo-3-(2-methoxyphenyl)-3-oxopropanenitrile

2,2-dibromo-3-(2-methoxyphenyl)-3-oxopropanenitrile (PubChem CID 23039923) has the molecular formula C10H7Br2NO2 and a molecular weight of 332.98 g/mol. Its IUPAC name is 2,2-dibromo-3-(2-methoxyphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2,2-dibromo-3-(2-methoxyphenyl)-3-oxopropanenitrile
PubChem CID23039923
Molecular FormulaC10H7Br2NO2
Molecular Weight332.98 g/mol
Exact Mass330.88
IUPAC Name2,2-dibromo-3-(2-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1ccccc1C(=O)C(Br)(Br)C#N
InChIInChI=1S/C10H7Br2NO2/c1-15-8-5-3-2-4-7(8)9(14)10(11,12)6-13/h2-5H,1H3
InChIKeyBLNPXWDXGBIVMB-UHFFFAOYSA-N
XLogP2.89
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.98
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 175241707
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formaldehyde;bis(1-(2-methoxyphenyl)ethanone)
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1,3-bis(2-methoxyphenyl)propane-1,3-dione
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CID 135043978
CID 135043978
2-methoxybenzoyl iodide
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(2S)-2-bromo-1-(2-methoxyphenyl)propan-1-one
CID 94723757
(2R)-2-bromo-1-(2-methoxyphenyl)propan-1-one
CID 94723758
methyl 2-(2-methoxyphenyl)buta-2,3-dienoate
CID 102231144
1-(2-methoxyphenyl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one
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[2-(2-methoxyphenyl)-2-oxoethyl] thiocyanate
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Frequently Asked Questions

What is the IUPAC name of 2,2-dibromo-3-(2-methoxyphenyl)-3-oxopropanenitrile?
The IUPAC name of 2,2-dibromo-3-(2-methoxyphenyl)-3-oxopropanenitrile (CID 23039923) is 2,2-dibromo-3-(2-methoxyphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2,2-dibromo-3-(2-methoxyphenyl)-3-oxopropanenitrile?
The canonical SMILES for 2,2-dibromo-3-(2-methoxyphenyl)-3-oxopropanenitrile is COc1ccccc1C(=O)C(Br)(Br)C#N.
What is the InChIKey of 2,2-dibromo-3-(2-methoxyphenyl)-3-oxopropanenitrile?
The InChIKey is BLNPXWDXGBIVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Br2NO2/c1-15-8-5-3-2-4-7(8)9(14)10(11,12)6-13/h2-5H,1H3.
What are the key properties of 2,2-dibromo-3-(2-methoxyphenyl)-3-oxopropanenitrile?
2,2-dibromo-3-(2-methoxyphenyl)-3-oxopropanenitrile has a molecular weight of 332.98 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-3-(2-methoxyphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 23039923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).