5-bromo-2-pentan-3-yloxybenzonitrile

C12H14BrNO — CID 83146232

IUPAC5-bromo-2-pentan-3-yloxybenzonitrile
SMILESCCC(CC)Oc1ccc(Br)cc1C#N
InChIInChI=1S/C12H14BrNO/c1-3-11(4-2)15-12-6-5-10(13)7-9(12)8-14/h5-7,11H,3-4H2,1-2H3
InChIKeyAJYRSEOILHFNLF-UHFFFAOYSA-N
MW268.15 g/mol
LogP3.89
Rot. Bonds4

About 5-bromo-2-pentan-3-yloxybenzonitrile

5-bromo-2-pentan-3-yloxybenzonitrile (PubChem CID 83146232) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is 5-bromo-2-pentan-3-yloxybenzonitrile.

Molecular Properties

Compound Name5-bromo-2-pentan-3-yloxybenzonitrile
PubChem CID83146232
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name5-bromo-2-pentan-3-yloxybenzonitrile
SMILESCCC(CC)Oc1ccc(Br)cc1C#N
InChIInChI=1S/C12H14BrNO/c1-3-11(4-2)15-12-6-5-10(13)7-9(12)8-14/h5-7,11H,3-4H2,1-2H3
InChIKeyAJYRSEOILHFNLF-UHFFFAOYSA-N
XLogP3.89
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 ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromo-2-cyanophenoxy)butanoic acid
CID 83145907
2-(4-bromo-2-cyanophenoxy)-N-pentan-3-ylpropanamide
CID 83145925
4-bromo-2-chloro-1-pentan-3-yloxybenzene
CID 68867581
5-bromo-2-(3-methylbutoxy)benzonitrile
CID 83146127
5-bromo-2-pentan-3-yloxypyridine-3-carbonitrile
CID 76848523
5-bromo-2-[(2-methylpropan-2-yl)oxy]benzonitrile
CID 114891006
5-bromo-2-propan-2-yloxybenzonitrile;(3-cyano-4-propan-2-yloxyphenyl)boronic acid
CID 159884898
5-bromo-2-pentan-3-yloxybenzenecarbothioamide
CID 83145045
5-bromo-2-(2-ethylsulfanylethoxy)benzonitrile
CID 115694765
5-bromo-2-(2-fluoroethoxy)benzonitrile
CID 80601674
5-bromo-2-prop-2-ynoxybenzonitrile
CID 83145923
(4-bromo-2-cyanophenyl) 3,3-dimethylbutanoate
CID 90986250

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-pentan-3-yloxybenzonitrile?
The IUPAC name of 5-bromo-2-pentan-3-yloxybenzonitrile (CID 83146232) is 5-bromo-2-pentan-3-yloxybenzonitrile.
What is the SMILES notation for 5-bromo-2-pentan-3-yloxybenzonitrile?
The canonical SMILES for 5-bromo-2-pentan-3-yloxybenzonitrile is CCC(CC)Oc1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-pentan-3-yloxybenzonitrile?
The InChIKey is AJYRSEOILHFNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c1-3-11(4-2)15-12-6-5-10(13)7-9(12)8-14/h5-7,11H,3-4H2,1-2H3.
What are the key properties of 5-bromo-2-pentan-3-yloxybenzonitrile?
5-bromo-2-pentan-3-yloxybenzonitrile has a molecular weight of 268.15 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-pentan-3-yloxybenzonitrile is sourced from PubChem (CID 83146232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).