1-[3-(4-bromobut-1-ynyl)phenyl]cyclopropane-1-carbonitrile

C14H12BrN — CID 170466840

IUPAC1-[3-(4-bromobut-1-ynyl)phenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2cccc(C#CCCBr)c2)CC1
InChIInChI=1S/C14H12BrN/c15-9-2-1-4-12-5-3-6-13(10-12)14(11-16)7-8-14/h3,5-6,10H,2,7-9H2
InChIKeyOQVMYDAYILIBNJ-UHFFFAOYSA-N
MW274.16 g/mol
LogP3.38
Rot. Bonds2

About 1-[3-(4-bromobut-1-ynyl)phenyl]cyclopropane-1-carbonitrile

1-[3-(4-bromobut-1-ynyl)phenyl]cyclopropane-1-carbonitrile (PubChem CID 170466840) has the molecular formula C14H12BrN and a molecular weight of 274.16 g/mol. Its IUPAC name is 1-[3-(4-bromobut-1-ynyl)phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-(4-bromobut-1-ynyl)phenyl]cyclopropane-1-carbonitrile
PubChem CID170466840
Molecular FormulaC14H12BrN
Molecular Weight274.16 g/mol
Exact Mass273.02
IUPAC Name1-[3-(4-bromobut-1-ynyl)phenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2cccc(C#CCCBr)c2)CC1
InChIInChI=1S/C14H12BrN/c15-9-2-1-4-12-5-3-6-13(10-12)14(11-16)7-8-14/h3,5-6,10H,2,7-9H2
InChIKeyOQVMYDAYILIBNJ-UHFFFAOYSA-N
XLogP3.38
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromobut-1-ynyl)phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[3-(4-bromobut-1-ynyl)phenyl]cyclopropane-1-carbonitrile (CID 170466840) is 1-[3-(4-bromobut-1-ynyl)phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[3-(4-bromobut-1-ynyl)phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[3-(4-bromobut-1-ynyl)phenyl]cyclopropane-1-carbonitrile is N#CC1(c2cccc(C#CCCBr)c2)CC1.
What is the InChIKey of 1-[3-(4-bromobut-1-ynyl)phenyl]cyclopropane-1-carbonitrile?
The InChIKey is OQVMYDAYILIBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN/c15-9-2-1-4-12-5-3-6-13(10-12)14(11-16)7-8-14/h3,5-6,10H,2,7-9H2.
What are the key properties of 1-[3-(4-bromobut-1-ynyl)phenyl]cyclopropane-1-carbonitrile?
1-[3-(4-bromobut-1-ynyl)phenyl]cyclopropane-1-carbonitrile has a molecular weight of 274.16 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromobut-1-ynyl)phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 170466840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).