3-ethyl-5-phenylpent-4-ynenitrile

C13H13N — CID 15355077

IUPAC3-ethyl-5-phenylpent-4-ynenitrile
SMILESCCC(C#Cc1ccccc1)CC#N
InChIInChI=1S/C13H13N/c1-2-12(10-11-14)8-9-13-6-4-3-5-7-13/h3-7,12H,2,10H2,1H3
InChIKeyKOENTDKFXVSHCV-UHFFFAOYSA-N
MW183.25 g/mol
LogP2.98
Rot. Bonds2

About 3-ethyl-5-phenylpent-4-ynenitrile

3-ethyl-5-phenylpent-4-ynenitrile (PubChem CID 15355077) has the molecular formula C13H13N and a molecular weight of 183.25 g/mol. Its IUPAC name is 3-ethyl-5-phenylpent-4-ynenitrile.

Molecular Properties

Compound Name3-ethyl-5-phenylpent-4-ynenitrile
PubChem CID15355077
Molecular FormulaC13H13N
Molecular Weight183.25 g/mol
Exact Mass183.10
IUPAC Name3-ethyl-5-phenylpent-4-ynenitrile
SMILESCCC(C#Cc1ccccc1)CC#N
InChIInChI=1S/C13H13N/c1-2-12(10-11-14)8-9-13-6-4-3-5-7-13/h3-7,12H,2,10H2,1H3
InChIKeyKOENTDKFXVSHCV-UHFFFAOYSA-N
XLogP2.98
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.98
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

CID 154719343
CID 154719343
N,N-diethyl-4-phenylbut-3-yn-2-amine
CID 3146070
(3-ethoxy-5-phenylpenta-1,4-diynyl)benzene
CID 10730067
3-(cyclopentylidenemethyl)pent-1-ynylbenzene
CID 135043936
3-(N-ethylanilino)pentanenitrile
CID 174634114
3-fluorohex-1-ynylbenzene
CID 135044273
(5R)-5,7-diphenylhept-6-ynenitrile
CID 138911214
4-phenylbut-3-yn-2-amine;hydrochloride
CID 146445428
[(3S)-3-bromobut-1-ynyl]benzene
CID 99864815
3-diphenylphosphanylpentanenitrile
CID 10956491
carbon monoxide;cobalt;3,3-diethoxyprop-1-ynylbenzene
CID 11329316
(4S)-4-hydroxy-6-phenylhex-5-yn-2-one
CID 130635679

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-phenylpent-4-ynenitrile?
The IUPAC name of 3-ethyl-5-phenylpent-4-ynenitrile (CID 15355077) is 3-ethyl-5-phenylpent-4-ynenitrile.
What is the SMILES notation for 3-ethyl-5-phenylpent-4-ynenitrile?
The canonical SMILES for 3-ethyl-5-phenylpent-4-ynenitrile is CCC(C#Cc1ccccc1)CC#N.
What is the InChIKey of 3-ethyl-5-phenylpent-4-ynenitrile?
The InChIKey is KOENTDKFXVSHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N/c1-2-12(10-11-14)8-9-13-6-4-3-5-7-13/h3-7,12H,2,10H2,1H3.
What are the key properties of 3-ethyl-5-phenylpent-4-ynenitrile?
3-ethyl-5-phenylpent-4-ynenitrile has a molecular weight of 183.25 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-phenylpent-4-ynenitrile is sourced from PubChem (CID 15355077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).