acetonitrile;cumene

C11H15N — CID 141203612

IUPACacetonitrile;cumene
SMILESCC#N.CC(C)c1ccccc1
InChIInChI=1S/C9H12.C2H3N/c1-8(2)9-6-4-3-5-7-9;1-2-3/h3-8H,1-2H3;1H3
InChIKeyFKKWEYWMFOAGLW-UHFFFAOYSA-N
MW161.25 g/mol
LogP3.34
Rot. Bonds1

About acetonitrile;cumene

acetonitrile;cumene (PubChem CID 141203612) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is acetonitrile;cumene.

Molecular Properties

Compound Nameacetonitrile;cumene
PubChem CID141203612
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Nameacetonitrile;cumene
SMILESCC#N.CC(C)c1ccccc1
InChIInChI=1S/C9H12.C2H3N/c1-8(2)9-6-4-3-5-7-9;1-2-3/h3-8H,1-2H3;1H3
InChIKeyFKKWEYWMFOAGLW-UHFFFAOYSA-N
XLogP3.34
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

benzene;cumene
CID 157215889
cumene
CID 161227923
propan-2-ylcyclodecapentaene
CID 123508933
cumene;hydrogen peroxide
CID 21225480
cumene;zinc
CID 159490121
cumene;2-methylpropane
CID 90828344
cumene;ethane
CID 54306132
CID 160506105
CID 160506105
cumene;ethane;bis(2-methylpropane)
CID 161044029
cumene;methanethiol
CID 170640582
cumene;ruthenium(2+);dichloride
CID 23094461
copper;cumene;manganese
CID 175691003

Frequently Asked Questions

What is the IUPAC name of acetonitrile;cumene?
The IUPAC name of acetonitrile;cumene (CID 141203612) is acetonitrile;cumene.
What is the SMILES notation for acetonitrile;cumene?
The canonical SMILES for acetonitrile;cumene is CC#N.CC(C)c1ccccc1.
What is the InChIKey of acetonitrile;cumene?
The InChIKey is FKKWEYWMFOAGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C2H3N/c1-8(2)9-6-4-3-5-7-9;1-2-3/h3-8H,1-2H3;1H3.
What are the key properties of acetonitrile;cumene?
acetonitrile;cumene has a molecular weight of 161.25 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;cumene is sourced from PubChem (CID 141203612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).