4-(3-bromo-4-hydroxybutanoyl)benzonitrile

C11H10BrNO2 — CID 67339749

IUPAC4-(3-bromo-4-hydroxybutanoyl)benzonitrile
SMILESN#Cc1ccc(C(=O)CC(Br)CO)cc1
InChIInChI=1S/C11H10BrNO2/c12-10(7-14)5-11(15)9-3-1-8(6-13)2-4-9/h1-4,10,14H,5,7H2
InChIKeyWHTCCDJFFCCXFP-UHFFFAOYSA-N
MW268.11 g/mol
LogP1.89
Rot. Bonds4

About 4-(3-bromo-4-hydroxybutanoyl)benzonitrile

4-(3-bromo-4-hydroxybutanoyl)benzonitrile (PubChem CID 67339749) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 4-(3-bromo-4-hydroxybutanoyl)benzonitrile.

Molecular Properties

Compound Name4-(3-bromo-4-hydroxybutanoyl)benzonitrile
PubChem CID67339749
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name4-(3-bromo-4-hydroxybutanoyl)benzonitrile
SMILESN#Cc1ccc(C(=O)CC(Br)CO)cc1
InChIInChI=1S/C11H10BrNO2/c12-10(7-14)5-11(15)9-3-1-8(6-13)2-4-9/h1-4,10,14H,5,7H2
InChIKeyWHTCCDJFFCCXFP-UHFFFAOYSA-N
XLogP1.89
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 51.89
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

4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile
CID 143092432
4-(4-cyanobutanoyl)benzonitrile
CID 24723827
4-(2-bromopropanoyl)benzonitrile
CID 22563379
4-(4-methyl-3-oxopentanoyl)benzonitrile
CID 63319773
4-cyanobenzoyl bromide
CID 22321969
4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile
CID 135368287
4-(4-propanoylphenoxy)benzonitrile
CID 103604232
4-cyano-N-[2-(4-cyanophenyl)-2-oxoethyl]benzamide
CID 10859192
4-(7-chloroheptanoyl)benzonitrile
CID 24726786
4-[(1R,2S)-1,2-dibromo-3-(4-cyanophenyl)-3-oxopropyl]benzonitrile
CID 124565560
4-[2-(4-bromophenyl)sulfanylacetyl]benzonitrile
CID 2341546
4-(5,5-dimethylhexanoyl)benzonitrile
CID 157255786

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-hydroxybutanoyl)benzonitrile?
The IUPAC name of 4-(3-bromo-4-hydroxybutanoyl)benzonitrile (CID 67339749) is 4-(3-bromo-4-hydroxybutanoyl)benzonitrile.
What is the SMILES notation for 4-(3-bromo-4-hydroxybutanoyl)benzonitrile?
The canonical SMILES for 4-(3-bromo-4-hydroxybutanoyl)benzonitrile is N#Cc1ccc(C(=O)CC(Br)CO)cc1.
What is the InChIKey of 4-(3-bromo-4-hydroxybutanoyl)benzonitrile?
The InChIKey is WHTCCDJFFCCXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c12-10(7-14)5-11(15)9-3-1-8(6-13)2-4-9/h1-4,10,14H,5,7H2.
What are the key properties of 4-(3-bromo-4-hydroxybutanoyl)benzonitrile?
4-(3-bromo-4-hydroxybutanoyl)benzonitrile has a molecular weight of 268.11 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-hydroxybutanoyl)benzonitrile is sourced from PubChem (CID 67339749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).