4-(4-bromophenoxy)butanenitrile

C10H10BrNO — CID 10999116

IUPAC4-(4-bromophenoxy)butanenitrile
SMILESN#CCCCOc1ccc(Br)cc1
InChIInChI=1S/C10H10BrNO/c11-9-3-5-10(6-4-9)13-8-2-1-7-12/h3-6H,1-2,8H2
InChIKeyCZVKOBMHSGGZBN-UHFFFAOYSA-N
MW240.10 g/mol
LogP3.13
Rot. Bonds4

About 4-(4-bromophenoxy)butanenitrile

4-(4-bromophenoxy)butanenitrile (PubChem CID 10999116) has the molecular formula C10H10BrNO and a molecular weight of 240.10 g/mol. Its IUPAC name is 4-(4-bromophenoxy)butanenitrile.

Molecular Properties

Compound Name4-(4-bromophenoxy)butanenitrile
PubChem CID10999116
Molecular FormulaC10H10BrNO
Molecular Weight240.10 g/mol
Exact Mass238.99
IUPAC Name4-(4-bromophenoxy)butanenitrile
SMILESN#CCCCOc1ccc(Br)cc1
InChIInChI=1S/C10H10BrNO/c11-9-3-5-10(6-4-9)13-8-2-1-7-12/h3-6H,1-2,8H2
InChIKeyCZVKOBMHSGGZBN-UHFFFAOYSA-N
XLogP3.13
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.10
LogP ≤ 53.13
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenoxy)butanenitrile?
The IUPAC name of 4-(4-bromophenoxy)butanenitrile (CID 10999116) is 4-(4-bromophenoxy)butanenitrile.
What is the SMILES notation for 4-(4-bromophenoxy)butanenitrile?
The canonical SMILES for 4-(4-bromophenoxy)butanenitrile is N#CCCCOc1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenoxy)butanenitrile?
The InChIKey is CZVKOBMHSGGZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO/c11-9-3-5-10(6-4-9)13-8-2-1-7-12/h3-6H,1-2,8H2.
What are the key properties of 4-(4-bromophenoxy)butanenitrile?
4-(4-bromophenoxy)butanenitrile has a molecular weight of 240.10 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenoxy)butanenitrile is sourced from PubChem (CID 10999116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).