pentanenitrile;toluene

C12H17N — CID 158377987

IUPACpentanenitrile;toluene
SMILESCCCCC#N.Cc1ccccc1
InChIInChI=1S/C7H8.C5H9N/c1-7-5-3-2-4-6-7;1-2-3-4-5-6/h2-6H,1H3;2-4H2,1H3
InChIKeyGVKZFMQPIQOBAI-UHFFFAOYSA-N
MW175.28 g/mol
LogP3.70
Rot. Bonds2

About pentanenitrile;toluene

pentanenitrile;toluene (PubChem CID 158377987) has the molecular formula C12H17N and a molecular weight of 175.28 g/mol. Its IUPAC name is pentanenitrile;toluene.

Molecular Properties

Compound Namepentanenitrile;toluene
PubChem CID158377987
Molecular FormulaC12H17N
Molecular Weight175.28 g/mol
Exact Mass175.14
IUPAC Namepentanenitrile;toluene
SMILESCCCCC#N.Cc1ccccc1
InChIInChI=1S/C7H8.C5H9N/c1-7-5-3-2-4-6-7;1-2-3-4-5-6/h2-6H,1H3;2-4H2,1H3
InChIKeyGVKZFMQPIQOBAI-UHFFFAOYSA-N
XLogP3.70
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

heptanenitrile;toluene
CID 174898319
1,1'-biphenyl;pentanenitrile
CID 161141924
acetonitrile;ethanol;hexane;toluene
CID 172679434
pentane;toluene;dihydrochloride
CID 174930487
benzene;heptane;hexane;toluene
CID 160959480
bis(heptane);toluene
CID 157306102
ethane;heptane;toluene
CID 145106448
decane;sulfane;toluene
CID 157105742
butan-1-amine;toluene;hydrate
CID 174894398
hexane;propan-2-ol;toluene
CID 70146833
chloroform;heptane;toluene
CID 70374828
benzene;butan-1-ol;toluene
CID 163426889

Frequently Asked Questions

What is the IUPAC name of pentanenitrile;toluene?
The IUPAC name of pentanenitrile;toluene (CID 158377987) is pentanenitrile;toluene.
What is the SMILES notation for pentanenitrile;toluene?
The canonical SMILES for pentanenitrile;toluene is CCCCC#N.Cc1ccccc1.
What is the InChIKey of pentanenitrile;toluene?
The InChIKey is GVKZFMQPIQOBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C5H9N/c1-7-5-3-2-4-6-7;1-2-3-4-5-6/h2-6H,1H3;2-4H2,1H3.
What are the key properties of pentanenitrile;toluene?
pentanenitrile;toluene has a molecular weight of 175.28 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentanenitrile;toluene is sourced from PubChem (CID 158377987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).