3-(3-bromo-2-hydroxy-5-methylphenyl)-3-oxopropanenitrile

C10H8BrNO2 — CID 166111334

IUPAC3-(3-bromo-2-hydroxy-5-methylphenyl)-3-oxopropanenitrile
SMILESCc1cc(Br)c(O)c(C(=O)CC#N)c1
InChIInChI=1S/C10H8BrNO2/c1-6-4-7(9(13)2-3-12)10(14)8(11)5-6/h4-5,14H,2H2,1H3
InChIKeyUGLVVOQVVRSROD-UHFFFAOYSA-N
MW254.08 g/mol
LogP2.56
Rot. Bonds2

About 3-(3-bromo-2-hydroxy-5-methylphenyl)-3-oxopropanenitrile

3-(3-bromo-2-hydroxy-5-methylphenyl)-3-oxopropanenitrile (PubChem CID 166111334) has the molecular formula C10H8BrNO2 and a molecular weight of 254.08 g/mol. Its IUPAC name is 3-(3-bromo-2-hydroxy-5-methylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3-bromo-2-hydroxy-5-methylphenyl)-3-oxopropanenitrile
PubChem CID166111334
Molecular FormulaC10H8BrNO2
Molecular Weight254.08 g/mol
Exact Mass252.97
IUPAC Name3-(3-bromo-2-hydroxy-5-methylphenyl)-3-oxopropanenitrile
SMILESCc1cc(Br)c(O)c(C(=O)CC#N)c1
InChIInChI=1S/C10H8BrNO2/c1-6-4-7(9(13)2-3-12)10(14)8(11)5-6/h4-5,14H,2H2,1H3
InChIKeyUGLVVOQVVRSROD-UHFFFAOYSA-N
XLogP2.56
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.08
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-hydroxy-5-methylphenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(3-bromo-2-hydroxy-5-methylphenyl)-3-oxopropanenitrile (CID 166111334) is 3-(3-bromo-2-hydroxy-5-methylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(3-bromo-2-hydroxy-5-methylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(3-bromo-2-hydroxy-5-methylphenyl)-3-oxopropanenitrile is Cc1cc(Br)c(O)c(C(=O)CC#N)c1.
What is the InChIKey of 3-(3-bromo-2-hydroxy-5-methylphenyl)-3-oxopropanenitrile?
The InChIKey is UGLVVOQVVRSROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2/c1-6-4-7(9(13)2-3-12)10(14)8(11)5-6/h4-5,14H,2H2,1H3.
What are the key properties of 3-(3-bromo-2-hydroxy-5-methylphenyl)-3-oxopropanenitrile?
3-(3-bromo-2-hydroxy-5-methylphenyl)-3-oxopropanenitrile has a molecular weight of 254.08 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-hydroxy-5-methylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 166111334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).