2-(1-bromo-2-oxopropyl)-3-(hydroxymethyl)benzonitrile

C11H10BrNO2 — CID 131259851

IUPAC2-(1-bromo-2-oxopropyl)-3-(hydroxymethyl)benzonitrile
SMILESCC(=O)C(Br)c1c(C#N)cccc1CO
InChIInChI=1S/C11H10BrNO2/c1-7(15)11(12)10-8(5-13)3-2-4-9(10)6-14/h2-4,11,14H,6H2,1H3
InChIKeyAJFIWNBORNWITA-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.08
Rot. Bonds3

About 2-(1-bromo-2-oxopropyl)-3-(hydroxymethyl)benzonitrile

2-(1-bromo-2-oxopropyl)-3-(hydroxymethyl)benzonitrile (PubChem CID 131259851) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 2-(1-bromo-2-oxopropyl)-3-(hydroxymethyl)benzonitrile.

Molecular Properties

Compound Name2-(1-bromo-2-oxopropyl)-3-(hydroxymethyl)benzonitrile
PubChem CID131259851
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name2-(1-bromo-2-oxopropyl)-3-(hydroxymethyl)benzonitrile
SMILESCC(=O)C(Br)c1c(C#N)cccc1CO
InChIInChI=1S/C11H10BrNO2/c1-7(15)11(12)10-8(5-13)3-2-4-9(10)6-14/h2-4,11,14H,6H2,1H3
InChIKeyAJFIWNBORNWITA-UHFFFAOYSA-N
XLogP2.08
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-1-[2-(hydroxymethyl)-6-sulfanylphenyl]propan-2-one
CID 130884172
2-(1-bromo-2-oxopropyl)-3-ethoxybenzonitrile
CID 131483328
2-[2-(1-bromo-2-oxopropyl)-3-cyanophenyl]-2-hydroxyacetic acid
CID 134656593
2-[2-(1-bromo-2-oxopropyl)-6-cyanophenyl]-2-hydroxyacetic acid
CID 135740742
2-(1-bromo-2-oxopropyl)-6-(hydroxymethyl)benzoic acid
CID 131303123
2-(2-bromopropanoyl)-3-(cyanomethyl)benzonitrile
CID 131262008
1-bromo-1-[2-chloro-6-(chloromethyl)phenyl]propan-2-one
CID 131076975
2-bromo-3-(2-cyanophenyl)propanamide
CID 104513026
2-(1-bromo-2-oxopropyl)-4-ethylbenzonitrile
CID 131399567
3-(3-bromo-2-oxopropyl)-2-methylbenzonitrile
CID 130780168
2-[3-(2-cyanophenyl)-2-oxopropyl]benzonitrile
CID 13459099
4-(1-bromo-2-oxopropyl)-2-fluorobenzonitrile
CID 131168219

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromo-2-oxopropyl)-3-(hydroxymethyl)benzonitrile?
The IUPAC name of 2-(1-bromo-2-oxopropyl)-3-(hydroxymethyl)benzonitrile (CID 131259851) is 2-(1-bromo-2-oxopropyl)-3-(hydroxymethyl)benzonitrile.
What is the SMILES notation for 2-(1-bromo-2-oxopropyl)-3-(hydroxymethyl)benzonitrile?
The canonical SMILES for 2-(1-bromo-2-oxopropyl)-3-(hydroxymethyl)benzonitrile is CC(=O)C(Br)c1c(C#N)cccc1CO.
What is the InChIKey of 2-(1-bromo-2-oxopropyl)-3-(hydroxymethyl)benzonitrile?
The InChIKey is AJFIWNBORNWITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c1-7(15)11(12)10-8(5-13)3-2-4-9(10)6-14/h2-4,11,14H,6H2,1H3.
What are the key properties of 2-(1-bromo-2-oxopropyl)-3-(hydroxymethyl)benzonitrile?
2-(1-bromo-2-oxopropyl)-3-(hydroxymethyl)benzonitrile has a molecular weight of 268.11 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromo-2-oxopropyl)-3-(hydroxymethyl)benzonitrile is sourced from PubChem (CID 131259851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).