2-bromo-4-butan-2-yloxybenzonitrile

C11H12BrNO — CID 107276996

IUPAC2-bromo-4-butan-2-yloxybenzonitrile
SMILESCCC(C)Oc1ccc(C#N)c(Br)c1
InChIInChI=1S/C11H12BrNO/c1-3-8(2)14-10-5-4-9(7-13)11(12)6-10/h4-6,8H,3H2,1-2H3
InChIKeyDDVFKULHLLVJQF-UHFFFAOYSA-N
MW254.13 g/mol
LogP3.50
Rot. Bonds3

About 2-bromo-4-butan-2-yloxybenzonitrile

2-bromo-4-butan-2-yloxybenzonitrile (PubChem CID 107276996) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 2-bromo-4-butan-2-yloxybenzonitrile.

Molecular Properties

Compound Name2-bromo-4-butan-2-yloxybenzonitrile
PubChem CID107276996
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name2-bromo-4-butan-2-yloxybenzonitrile
SMILESCCC(C)Oc1ccc(C#N)c(Br)c1
InChIInChI=1S/C11H12BrNO/c1-3-8(2)14-10-5-4-9(7-13)11(12)6-10/h4-6,8H,3H2,1-2H3
InChIKeyDDVFKULHLLVJQF-UHFFFAOYSA-N
XLogP3.50
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-propan-2-yloxybenzonitrile
CID 104573950
2-bromo-4-octan-2-yloxybenzonitrile
CID 107276955
2-bromo-4-butan-2-yloxy-1-methylbenzene
CID 127004858
2-bromo-4-propoxybenzonitrile
CID 104573953
2-bromo-4-(4-methylpentoxy)benzonitrile
CID 107276960
2-bromo-4-hexoxybenzonitrile
CID 107276962
2-bromo-4-(2,2-difluoroethoxy)benzonitrile
CID 107277090
N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-2,2-dimethylpropanamide
CID 100751182
lithium [2,4-di(butan-2-yloxy)phenyl]phosphanide
CID 141016038
N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-2-methoxy-2-methylpropanamide
CID 100752326
N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-2-methoxy-2-methylpropanamide
CID 100752319
2-bromo-4-(2-methylbutylsulfanyl)benzonitrile
CID 107749358

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-butan-2-yloxybenzonitrile?
The IUPAC name of 2-bromo-4-butan-2-yloxybenzonitrile (CID 107276996) is 2-bromo-4-butan-2-yloxybenzonitrile.
What is the SMILES notation for 2-bromo-4-butan-2-yloxybenzonitrile?
The canonical SMILES for 2-bromo-4-butan-2-yloxybenzonitrile is CCC(C)Oc1ccc(C#N)c(Br)c1.
What is the InChIKey of 2-bromo-4-butan-2-yloxybenzonitrile?
The InChIKey is DDVFKULHLLVJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c1-3-8(2)14-10-5-4-9(7-13)11(12)6-10/h4-6,8H,3H2,1-2H3.
What are the key properties of 2-bromo-4-butan-2-yloxybenzonitrile?
2-bromo-4-butan-2-yloxybenzonitrile has a molecular weight of 254.13 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-butan-2-yloxybenzonitrile is sourced from PubChem (CID 107276996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).