2-(1-bromobutoxy)benzonitrile

C11H12BrNO — CID 143590080

IUPAC2-(1-bromobutoxy)benzonitrile
SMILESCCCC(Br)Oc1ccccc1C#N
InChIInChI=1S/C11H12BrNO/c1-2-5-11(12)14-10-7-4-3-6-9(10)8-13/h3-4,6-7,11H,2,5H2,1H3
InChIKeyWMZLSMYHJLMAPU-UHFFFAOYSA-N
MW254.13 g/mol
LogP3.46
Rot. Bonds4

About 2-(1-bromobutoxy)benzonitrile

2-(1-bromobutoxy)benzonitrile (PubChem CID 143590080) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 2-(1-bromobutoxy)benzonitrile.

Molecular Properties

Compound Name2-(1-bromobutoxy)benzonitrile
PubChem CID143590080
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name2-(1-bromobutoxy)benzonitrile
SMILESCCCC(Br)Oc1ccccc1C#N
InChIInChI=1S/C11H12BrNO/c1-2-5-11(12)14-10-7-4-3-6-9(10)8-13/h3-4,6-7,11H,2,5H2,1H3
InChIKeyWMZLSMYHJLMAPU-UHFFFAOYSA-N
XLogP3.46
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethane;propane;2-propan-2-yloxybenzonitrile
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(2S)-2-[2-(2-cyanophenoxy)propanoylamino]pentanoic acid
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2-[2-(2-methylpentoxy)ethoxy]benzonitrile
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2-[3-(2-butoxyethoxy)propoxy]benzonitrile
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2-(2-cyanophenoxy)benzonitrile
CID 13435570
4-methyl-2-pentan-2-yloxybenzonitrile
CID 102981671
N'-[2-(2-cyanophenoxy)acetyl]-2-phenylpentanehydrazide
CID 78610851
(2-cyanophenyl) hypoiodite
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Frequently Asked Questions

What is the IUPAC name of 2-(1-bromobutoxy)benzonitrile?
The IUPAC name of 2-(1-bromobutoxy)benzonitrile (CID 143590080) is 2-(1-bromobutoxy)benzonitrile.
What is the SMILES notation for 2-(1-bromobutoxy)benzonitrile?
The canonical SMILES for 2-(1-bromobutoxy)benzonitrile is CCCC(Br)Oc1ccccc1C#N.
What is the InChIKey of 2-(1-bromobutoxy)benzonitrile?
The InChIKey is WMZLSMYHJLMAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c1-2-5-11(12)14-10-7-4-3-6-9(10)8-13/h3-4,6-7,11H,2,5H2,1H3.
What are the key properties of 2-(1-bromobutoxy)benzonitrile?
2-(1-bromobutoxy)benzonitrile has a molecular weight of 254.13 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromobutoxy)benzonitrile is sourced from PubChem (CID 143590080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).