4-(4-bromo-2-chlorophenoxy)butanenitrile

C10H9BrClNO — CID 43082909

IUPAC4-(4-bromo-2-chlorophenoxy)butanenitrile
SMILESN#CCCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C10H9BrClNO/c11-8-3-4-10(9(12)7-8)14-6-2-1-5-13/h3-4,7H,1-2,6H2
InChIKeyYYEJKKYDTKRCGU-UHFFFAOYSA-N
MW274.55 g/mol
LogP3.79
Rot. Bonds4

About 4-(4-bromo-2-chlorophenoxy)butanenitrile

4-(4-bromo-2-chlorophenoxy)butanenitrile (PubChem CID 43082909) has the molecular formula C10H9BrClNO and a molecular weight of 274.55 g/mol. Its IUPAC name is 4-(4-bromo-2-chlorophenoxy)butanenitrile.

Molecular Properties

Compound Name4-(4-bromo-2-chlorophenoxy)butanenitrile
PubChem CID43082909
Molecular FormulaC10H9BrClNO
Molecular Weight274.55 g/mol
Exact Mass272.96
IUPAC Name4-(4-bromo-2-chlorophenoxy)butanenitrile
SMILESN#CCCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C10H9BrClNO/c11-8-3-4-10(9(12)7-8)14-6-2-1-5-13/h3-4,7H,1-2,6H2
InChIKeyYYEJKKYDTKRCGU-UHFFFAOYSA-N
XLogP3.79
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.55
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloro-4-methylphenoxy)butanenitrile
CID 62669172
2-(4-bromo-2-chlorophenoxy)ethanol
CID 23090761
6-(5-bromo-2-methoxyphenoxy)hexanenitrile
CID 91655464
4-(4-bromo-2-chlorophenoxy)-N-[2-[(2-cyanoacetyl)amino]ethyl]butanamide
CID 108537312
5-[4-bromo-2-(1-hydroxyethyl)phenoxy]pentanenitrile
CID 62378839
(2R)-N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine
CID 2181982
N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine
CID 2934466
3-(4-bromo-2-chlorophenoxy)propanimidamide
CID 43114303
N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-1-amine
CID 2297485
3-(4-bromo-2-chlorophenoxy)propyl-butylazanium
CID 2297484
2-[[5-bromo-2-(3-cyanopropoxy)phenyl]methylideneamino]guanidine
CID 168592171
N-[2-(4-bromo-2-chlorophenoxy)ethyl]-3-propan-2-yloxypropan-1-amine
CID 62599602

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-chlorophenoxy)butanenitrile?
The IUPAC name of 4-(4-bromo-2-chlorophenoxy)butanenitrile (CID 43082909) is 4-(4-bromo-2-chlorophenoxy)butanenitrile.
What is the SMILES notation for 4-(4-bromo-2-chlorophenoxy)butanenitrile?
The canonical SMILES for 4-(4-bromo-2-chlorophenoxy)butanenitrile is N#CCCCOc1ccc(Br)cc1Cl.
What is the InChIKey of 4-(4-bromo-2-chlorophenoxy)butanenitrile?
The InChIKey is YYEJKKYDTKRCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClNO/c11-8-3-4-10(9(12)7-8)14-6-2-1-5-13/h3-4,7H,1-2,6H2.
What are the key properties of 4-(4-bromo-2-chlorophenoxy)butanenitrile?
4-(4-bromo-2-chlorophenoxy)butanenitrile has a molecular weight of 274.55 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-chlorophenoxy)butanenitrile is sourced from PubChem (CID 43082909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).