heptanenitrile;toluene

C14H21N — CID 174898319

IUPACheptanenitrile;toluene
SMILESCCCCCCC#N.Cc1ccccc1
InChIInChI=1S/C7H13N.C7H8/c1-2-3-4-5-6-7-8;1-7-5-3-2-4-6-7/h2-6H2,1H3;2-6H,1H3
InChIKeyNEEOUYSLCVVZTE-UHFFFAOYSA-N
MW203.33 g/mol
LogP4.48
Rot. Bonds4

About heptanenitrile;toluene

heptanenitrile;toluene (PubChem CID 174898319) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is heptanenitrile;toluene.

Molecular Properties

Compound Nameheptanenitrile;toluene
PubChem CID174898319
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC Nameheptanenitrile;toluene
SMILESCCCCCCC#N.Cc1ccccc1
InChIInChI=1S/C7H13N.C7H8/c1-2-3-4-5-6-7-8;1-7-5-3-2-4-6-7/h2-6H2,1H3;2-6H,1H3
InChIKeyNEEOUYSLCVVZTE-UHFFFAOYSA-N
XLogP4.48
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze heptanenitrile;toluene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pentanenitrile;toluene
CID 158377987
benzene;heptane;hexane;toluene
CID 160959480
bis(heptane);toluene
CID 157306102
ethane;heptane;toluene
CID 145106448
decane;sulfane;toluene
CID 157105742
chloroform;heptane;toluene
CID 70374828
undecanenitrile
CID 16722
octadecanenitrile
CID 12532
acetonitrile;ethanol;hexane;toluene
CID 172679434
1,1'-biphenyl;pentanenitrile
CID 161141924
hexane;propan-2-ol;toluene
CID 70146833
pentane;toluene;dihydrochloride
CID 174930487

Frequently Asked Questions

What is the IUPAC name of heptanenitrile;toluene?
The IUPAC name of heptanenitrile;toluene (CID 174898319) is heptanenitrile;toluene.
What is the SMILES notation for heptanenitrile;toluene?
The canonical SMILES for heptanenitrile;toluene is CCCCCCC#N.Cc1ccccc1.
What is the InChIKey of heptanenitrile;toluene?
The InChIKey is NEEOUYSLCVVZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N.C7H8/c1-2-3-4-5-6-7-8;1-7-5-3-2-4-6-7/h2-6H2,1H3;2-6H,1H3.
What are the key properties of heptanenitrile;toluene?
heptanenitrile;toluene has a molecular weight of 203.33 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptanenitrile;toluene is sourced from PubChem (CID 174898319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).