2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]butanenitrile

C11H11BrClNO — CID 79127090

IUPAC2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]butanenitrile
SMILESCCC(C#N)C(O)c1cc(Cl)ccc1Br
InChIInChI=1S/C11H11BrClNO/c1-2-7(6-14)11(15)9-5-8(13)3-4-10(9)12/h3-5,7,11,15H,2H2,1H3
InChIKeyIXXGYFRVYRFMLC-UHFFFAOYSA-N
MW288.57 g/mol
LogP3.69
Rot. Bonds3

About 2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]butanenitrile

2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]butanenitrile (PubChem CID 79127090) has the molecular formula C11H11BrClNO and a molecular weight of 288.57 g/mol. Its IUPAC name is 2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]butanenitrile.

Molecular Properties

Compound Name2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]butanenitrile
PubChem CID79127090
Molecular FormulaC11H11BrClNO
Molecular Weight288.57 g/mol
Exact Mass286.97
IUPAC Name2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]butanenitrile
SMILESCCC(C#N)C(O)c1cc(Cl)ccc1Br
InChIInChI=1S/C11H11BrClNO/c1-2-7(6-14)11(15)9-5-8(13)3-4-10(9)12/h3-5,7,11,15H,2H2,1H3
InChIKeyIXXGYFRVYRFMLC-UHFFFAOYSA-N
XLogP3.69
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.57
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(2-bromo-5-chlorophenyl)propane-1,2-diol
CID 130741211
2-[(3-bromo-4-fluorophenyl)-hydroxymethyl]butanenitrile
CID 79137352
2-(2-bromo-5-chlorophenyl)propanenitrile
CID 130134968
2-(2-bromo-5-chlorophenyl)-2-(propylamino)acetonitrile
CID 66157448
2-[hydroxy-(2-methylphenyl)methyl]butanenitrile
CID 79136882
ethyl 2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 66155697
(1R,2S)-1-amino-1-(2-bromo-5-chlorophenyl)pentan-2-ol;hydrochloride
CID 171262038
2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]butanenitrile
CID 79132214
(1R,2S)-1-amino-1-(2-bromo-5-chlorophenyl)hexan-2-ol
CID 171262039
(1S,2R)-1-amino-1-(2-bromo-5-chlorophenyl)hexan-2-ol
CID 171267713
S-[3-(2-bromo-5-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823012
2-(butan-2-ylamino)-2-(5-chloro-2-fluorophenyl)acetonitrile
CID 114843576

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]butanenitrile?
The IUPAC name of 2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]butanenitrile (CID 79127090) is 2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]butanenitrile.
What is the SMILES notation for 2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]butanenitrile?
The canonical SMILES for 2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]butanenitrile is CCC(C#N)C(O)c1cc(Cl)ccc1Br.
What is the InChIKey of 2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]butanenitrile?
The InChIKey is IXXGYFRVYRFMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClNO/c1-2-7(6-14)11(15)9-5-8(13)3-4-10(9)12/h3-5,7,11,15H,2H2,1H3.
What are the key properties of 2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]butanenitrile?
2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]butanenitrile has a molecular weight of 288.57 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]butanenitrile is sourced from PubChem (CID 79127090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).