3-(4-bromophenyl)-2-methyl-3-oxopropanenitrile

C10H8BrNO — CID 11264891

IUPAC3-(4-bromophenyl)-2-methyl-3-oxopropanenitrile
SMILESCC(C#N)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H8BrNO/c1-7(6-12)10(13)8-2-4-9(11)5-3-8/h2-5,7H,1H3
InChIKeyUUJYMMCEBGPRLY-UHFFFAOYSA-N
MW238.08 g/mol
LogP2.79
Rot. Bonds2

About 3-(4-bromophenyl)-2-methyl-3-oxopropanenitrile

3-(4-bromophenyl)-2-methyl-3-oxopropanenitrile (PubChem CID 11264891) has the molecular formula C10H8BrNO and a molecular weight of 238.08 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-methyl-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-methyl-3-oxopropanenitrile
PubChem CID11264891
Molecular FormulaC10H8BrNO
Molecular Weight238.08 g/mol
Exact Mass236.98
IUPAC Name3-(4-bromophenyl)-2-methyl-3-oxopropanenitrile
SMILESCC(C#N)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H8BrNO/c1-7(6-12)10(13)8-2-4-9(11)5-3-8/h2-5,7H,1H3
InChIKeyUUJYMMCEBGPRLY-UHFFFAOYSA-N
XLogP2.79
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.08
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

3-(6-bromonaphthalen-2-yl)-2-methyl-3-oxopropanenitrile
CID 115354060
ethane;2-methyl-3-oxo-3-phenylpropanenitrile
CID 90994188
3-(4-bromophenyl)-2-isocyano-3-oxopropanenitrile
CID 176774299
3-(3-bromo-5-chlorophenyl)-2-methyl-3-oxopropanenitrile
CID 107955073
3-[[1-(4-bromophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile
CID 62050757
1-(4-bromophenyl)-2-propan-2-ylsulfanylpropan-1-one
CID 60884961
1-(4-bromophenyl)-2-tert-butylsulfinylpropan-1-one
CID 64640875
3-(5-bromofuran-2-yl)-2-methyl-3-oxopropanenitrile
CID 43157289
(2S)-3-(4-bromophenyl)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxopropanamide
CID 98449780
3-(2-bromo-6-methylphenyl)-2-methyl-3-oxopropanenitrile
CID 131001410
3-(4-fluoro-3-methoxyphenyl)-2-methyl-3-oxopropanenitrile
CID 81284109
1-(4-bromophenyl)-2-(3-bromopyridin-1-ium-1-yl)propan-1-one;hydrate;hydrobromide
CID 126959424

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-methyl-3-oxopropanenitrile?
The IUPAC name of 3-(4-bromophenyl)-2-methyl-3-oxopropanenitrile (CID 11264891) is 3-(4-bromophenyl)-2-methyl-3-oxopropanenitrile.
What is the SMILES notation for 3-(4-bromophenyl)-2-methyl-3-oxopropanenitrile?
The canonical SMILES for 3-(4-bromophenyl)-2-methyl-3-oxopropanenitrile is CC(C#N)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-2-methyl-3-oxopropanenitrile?
The InChIKey is UUJYMMCEBGPRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO/c1-7(6-12)10(13)8-2-4-9(11)5-3-8/h2-5,7H,1H3.
What are the key properties of 3-(4-bromophenyl)-2-methyl-3-oxopropanenitrile?
3-(4-bromophenyl)-2-methyl-3-oxopropanenitrile has a molecular weight of 238.08 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-methyl-3-oxopropanenitrile is sourced from PubChem (CID 11264891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).