3-but-3-ynylbenzonitrile

C11H9N — CID 54192305

IUPAC3-but-3-ynylbenzonitrile
SMILESC#CCCc1cccc(C#N)c1
InChIInChI=1S/C11H9N/c1-2-3-5-10-6-4-7-11(8-10)9-12/h1,4,6-8H,3,5H2
InChIKeySZGFAXLRSDWOCT-UHFFFAOYSA-N
MW155.20 g/mol
LogP2.12
Rot. Bonds2

About 3-but-3-ynylbenzonitrile

3-but-3-ynylbenzonitrile (PubChem CID 54192305) has the molecular formula C11H9N and a molecular weight of 155.20 g/mol. Its IUPAC name is 3-but-3-ynylbenzonitrile.

Molecular Properties

Compound Name3-but-3-ynylbenzonitrile
PubChem CID54192305
Molecular FormulaC11H9N
Molecular Weight155.20 g/mol
Exact Mass155.07
IUPAC Name3-but-3-ynylbenzonitrile
SMILESC#CCCc1cccc(C#N)c1
InChIInChI=1S/C11H9N/c1-2-3-5-10-6-4-7-11(8-10)9-12/h1,4,6-8H,3,5H2
InChIKeySZGFAXLRSDWOCT-UHFFFAOYSA-N
XLogP2.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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3-(phosphanylmethyl)benzonitrile
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3-[amino(dideuterio)methyl]benzonitrile
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zinc 3-(bromomethyl)benzonitrile
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3-[2-(propan-2-ylamino)ethyl]benzonitrile
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3-(3-methylpentyl)benzonitrile
CID 57198276
3-(pent-4-ynylamino)benzonitrile
CID 115871888
3-(2-methylpropyl)benzonitrile
CID 19024755
(3-cyanophenyl)methyl-trifluoroboranuide
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Frequently Asked Questions

What is the IUPAC name of 3-but-3-ynylbenzonitrile?
The IUPAC name of 3-but-3-ynylbenzonitrile (CID 54192305) is 3-but-3-ynylbenzonitrile.
What is the SMILES notation for 3-but-3-ynylbenzonitrile?
The canonical SMILES for 3-but-3-ynylbenzonitrile is C#CCCc1cccc(C#N)c1.
What is the InChIKey of 3-but-3-ynylbenzonitrile?
The InChIKey is SZGFAXLRSDWOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N/c1-2-3-5-10-6-4-7-11(8-10)9-12/h1,4,6-8H,3,5H2.
What are the key properties of 3-but-3-ynylbenzonitrile?
3-but-3-ynylbenzonitrile has a molecular weight of 155.20 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-ynylbenzonitrile is sourced from PubChem (CID 54192305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).