acetonitrile;ethane;toluene

C15H29N — CID 91141912

IUPACacetonitrile;ethane;toluene
SMILESCC.CC.CC.CC#N.Cc1ccccc1
InChIInChI=1S/C7H8.C2H3N.3C2H6/c1-7-5-3-2-4-6-7;1-2-3;3*1-2/h2-6H,1H3;1H3;3*1-2H3
InChIKeyNHWZAVDZPDTIHL-UHFFFAOYSA-N
MW223.40 g/mol
LogP5.60
Rot. Bonds

About acetonitrile;ethane;toluene

acetonitrile;ethane;toluene (PubChem CID 91141912) has the molecular formula C15H29N and a molecular weight of 223.40 g/mol. Its IUPAC name is acetonitrile;ethane;toluene.

Molecular Properties

Compound Nameacetonitrile;ethane;toluene
PubChem CID91141912
Molecular FormulaC15H29N
Molecular Weight223.40 g/mol
Exact Mass223.23
IUPAC Nameacetonitrile;ethane;toluene
SMILESCC.CC.CC.CC#N.Cc1ccccc1
InChIInChI=1S/C7H8.C2H3N.3C2H6/c1-7-5-3-2-4-6-7;1-2-3;3*1-2/h2-6H,1H3;1H3;3*1-2H3
InChIKeyNHWZAVDZPDTIHL-UHFFFAOYSA-N
XLogP5.60
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500223.40
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;ethane;toluene?
The IUPAC name of acetonitrile;ethane;toluene (CID 91141912) is acetonitrile;ethane;toluene.
What is the SMILES notation for acetonitrile;ethane;toluene?
The canonical SMILES for acetonitrile;ethane;toluene is CC.CC.CC.CC#N.Cc1ccccc1.
What is the InChIKey of acetonitrile;ethane;toluene?
The InChIKey is NHWZAVDZPDTIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C2H3N.3C2H6/c1-7-5-3-2-4-6-7;1-2-3;3*1-2/h2-6H,1H3;1H3;3*1-2H3.
What are the key properties of acetonitrile;ethane;toluene?
acetonitrile;ethane;toluene has a molecular weight of 223.40 g/mol, XLogP of 5.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;ethane;toluene is sourced from PubChem (CID 91141912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).