4-[(3R)-3-phenylbut-1-ynyl]benzonitrile

C17H13N — CID 138911176

IUPAC4-[(3R)-3-phenylbut-1-ynyl]benzonitrile
SMILESC[C@@H](C#Cc1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C17H13N/c1-14(17-5-3-2-4-6-17)7-8-15-9-11-16(13-18)12-10-15/h2-6,9-12,14H,1H3/t14-/m0/s1
InChIKeyHYEMRIVDUKCZQV-AWEZNQCLSA-N
MW231.30 g/mol
LogP3.71
Rot. Bonds1

About 4-[(3R)-3-phenylbut-1-ynyl]benzonitrile

4-[(3R)-3-phenylbut-1-ynyl]benzonitrile (PubChem CID 138911176) has the molecular formula C17H13N and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-[(3R)-3-phenylbut-1-ynyl]benzonitrile.

Molecular Properties

Compound Name4-[(3R)-3-phenylbut-1-ynyl]benzonitrile
PubChem CID138911176
Molecular FormulaC17H13N
Molecular Weight231.30 g/mol
Exact Mass231.10
IUPAC Name4-[(3R)-3-phenylbut-1-ynyl]benzonitrile
SMILESC[C@@H](C#Cc1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C17H13N/c1-14(17-5-3-2-4-6-17)7-8-15-9-11-16(13-18)12-10-15/h2-6,9-12,14H,1H3/t14-/m0/s1
InChIKeyHYEMRIVDUKCZQV-AWEZNQCLSA-N
XLogP3.71
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 53.71
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

4-[(1R)-1-phenylethyl]benzonitrile
CID 118361850
1-methyl-4-(4-phenylbut-3-yn-2-yl)benzene
CID 102286011
1-bromo-4-(4-phenylbut-3-yn-2-yl)benzene
CID 132575783
2-[4-(2-phenylethynyl)phenyl]propanenitrile
CID 138979818
1-methoxy-4-(4-phenylbut-3-yn-2-yl)benzene
CID 53349236
ethane;2-phenylpropanenitrile
CID 91366777
4-(1,2-dibromo-2-phenylethyl)benzonitrile
CID 13431601
(14N)benzonitrile
CID 102268532
4-[(2-methyl-1-phenylpropyl)amino]benzonitrile
CID 43433051
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-phenylethyl]urea
CID 38288341
4-(3-amino-2-phenylbutyl)benzonitrile
CID 22270471
4-(1,2-diphenylethyl)benzonitrile
CID 10039481

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-phenylbut-1-ynyl]benzonitrile?
The IUPAC name of 4-[(3R)-3-phenylbut-1-ynyl]benzonitrile (CID 138911176) is 4-[(3R)-3-phenylbut-1-ynyl]benzonitrile.
What is the SMILES notation for 4-[(3R)-3-phenylbut-1-ynyl]benzonitrile?
The canonical SMILES for 4-[(3R)-3-phenylbut-1-ynyl]benzonitrile is C[C@@H](C#Cc1ccc(C#N)cc1)c1ccccc1.
What is the InChIKey of 4-[(3R)-3-phenylbut-1-ynyl]benzonitrile?
The InChIKey is HYEMRIVDUKCZQV-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H13N/c1-14(17-5-3-2-4-6-17)7-8-15-9-11-16(13-18)12-10-15/h2-6,9-12,14H,1H3/t14-/m0/s1.
What are the key properties of 4-[(3R)-3-phenylbut-1-ynyl]benzonitrile?
4-[(3R)-3-phenylbut-1-ynyl]benzonitrile has a molecular weight of 231.30 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-phenylbut-1-ynyl]benzonitrile is sourced from PubChem (CID 138911176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).