3-(2-bromo-4-methylphenoxy)pentanenitrile

C12H14BrNO — CID 43368073

IUPAC3-(2-bromo-4-methylphenoxy)pentanenitrile
SMILESCCC(CC#N)Oc1ccc(C)cc1Br
InChIInChI=1S/C12H14BrNO/c1-3-10(6-7-14)15-12-5-4-9(2)8-11(12)13/h4-5,8,10H,3,6H2,1-2H3
InChIKeyKRSQPOUGRLNTPJ-UHFFFAOYSA-N
MW268.15 g/mol
LogP3.83
Rot. Bonds4

About 3-(2-bromo-4-methylphenoxy)pentanenitrile

3-(2-bromo-4-methylphenoxy)pentanenitrile (PubChem CID 43368073) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is 3-(2-bromo-4-methylphenoxy)pentanenitrile.

Molecular Properties

Compound Name3-(2-bromo-4-methylphenoxy)pentanenitrile
PubChem CID43368073
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name3-(2-bromo-4-methylphenoxy)pentanenitrile
SMILESCCC(CC#N)Oc1ccc(C)cc1Br
InChIInChI=1S/C12H14BrNO/c1-3-10(6-7-14)15-12-5-4-9(2)8-11(12)13/h4-5,8,10H,3,6H2,1-2H3
InChIKeyKRSQPOUGRLNTPJ-UHFFFAOYSA-N
XLogP3.83
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-bromo-4-methylphenoxy)pentanethioamide
CID 43368801
3-(3,5-dimethylphenoxy)pentanenitrile
CID 43367769
3-(2-methoxyphenoxy)pentanenitrile
CID 43367814
1,4-dibromo-2,5-di(pentan-3-yloxy)benzene
CID 102111957
2-(2-bromo-4-methylphenoxy)-N-tert-butylpentan-1-amine
CID 83043988
4-[1-(2-bromo-4-methylphenoxy)ethyl]aniline
CID 61262605
3-(2-phenylphenoxy)pentanenitrile
CID 43367670
2-bromo-1-ethoxy-4-methylbenzene;ethane
CID 143442482
ethyl 2-(2-bromo-4-methylphenoxy)-2-fluoroacetate
CID 79357029
5-bromo-2-pentan-3-yloxybenzonitrile
CID 83146232
2-bromo-4-methyl-1-propoxybenzene
CID 21057754
2-(2-bromo-4-methylphenoxy)-N-ethyl-3-methylbutan-1-amine
CID 62460334

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methylphenoxy)pentanenitrile?
The IUPAC name of 3-(2-bromo-4-methylphenoxy)pentanenitrile (CID 43368073) is 3-(2-bromo-4-methylphenoxy)pentanenitrile.
What is the SMILES notation for 3-(2-bromo-4-methylphenoxy)pentanenitrile?
The canonical SMILES for 3-(2-bromo-4-methylphenoxy)pentanenitrile is CCC(CC#N)Oc1ccc(C)cc1Br.
What is the InChIKey of 3-(2-bromo-4-methylphenoxy)pentanenitrile?
The InChIKey is KRSQPOUGRLNTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c1-3-10(6-7-14)15-12-5-4-9(2)8-11(12)13/h4-5,8,10H,3,6H2,1-2H3.
What are the key properties of 3-(2-bromo-4-methylphenoxy)pentanenitrile?
3-(2-bromo-4-methylphenoxy)pentanenitrile has a molecular weight of 268.15 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-methylphenoxy)pentanenitrile is sourced from PubChem (CID 43368073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).