2-ethyl-4-methylbenzonitrile;methane;propane;toluene

C22H35N — CID 159408575

IUPAC2-ethyl-4-methylbenzonitrile;methane;propane;toluene
SMILESC.C.CCC.CCc1cc(C)ccc1C#N.Cc1ccccc1
InChIInChI=1S/C10H11N.C7H8.C3H8.2CH4/c1-3-9-6-8(2)4-5-10(9)7-11;1-7-5-3-2-4-6-7;1-3-2;;/h4-6H,3H2,1-2H3;2-6H,1H3;3H2,1-2H3;2*1H4
InChIKeyLOGXYJQOBLKXBU-UHFFFAOYSA-N
MW313.53 g/mol
LogP7.11
Rot. Bonds1

About 2-ethyl-4-methylbenzonitrile;methane;propane;toluene

2-ethyl-4-methylbenzonitrile;methane;propane;toluene (PubChem CID 159408575) has the molecular formula C22H35N and a molecular weight of 313.53 g/mol. Its IUPAC name is 2-ethyl-4-methylbenzonitrile;methane;propane;toluene.

Molecular Properties

Compound Name2-ethyl-4-methylbenzonitrile;methane;propane;toluene
PubChem CID159408575
Molecular FormulaC22H35N
Molecular Weight313.53 g/mol
Exact Mass313.28
IUPAC Name2-ethyl-4-methylbenzonitrile;methane;propane;toluene
SMILESC.C.CCC.CCc1cc(C)ccc1C#N.Cc1ccccc1
InChIInChI=1S/C10H11N.C7H8.C3H8.2CH4/c1-3-9-6-8(2)4-5-10(9)7-11;1-7-5-3-2-4-6-7;1-3-2;;/h4-6H,3H2,1-2H3;2-6H,1H3;3H2,1-2H3;2*1H4
InChIKeyLOGXYJQOBLKXBU-UHFFFAOYSA-N
XLogP7.11
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.53
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-ethyl-4-methylbenzonitrile;methane;propane;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

ethane;methane;propane;toluene;1,4-xylene
CID 167564675
3-ethylnaphthalene-2-carbonitrile
CID 54005757
3-chloro-2-ethylbenzonitrile;propane;toluene
CID 162114845
1,2-diethyl-4-methylbenzene;methane
CID 174446118
benzene;propane;toluene
CID 91053661
propane;toluene
CID 91364516
propane;toluene
CID 91263172
2-(3-bromopropyl)-4-methylbenzonitrile
CID 118842216
2-ethyl-4-nitrobenzonitrile
CID 67236310
4-ethyl-3-methyl-2-phenylbenzonitrile
CID 98010488
5-methyl-2-(3-methylphenoxy)benzonitrile
CID 107928086
2-ethyl-4,5-dimethylbenzonitrile
CID 18728392

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methylbenzonitrile;methane;propane;toluene?
The IUPAC name of 2-ethyl-4-methylbenzonitrile;methane;propane;toluene (CID 159408575) is 2-ethyl-4-methylbenzonitrile;methane;propane;toluene.
What is the SMILES notation for 2-ethyl-4-methylbenzonitrile;methane;propane;toluene?
The canonical SMILES for 2-ethyl-4-methylbenzonitrile;methane;propane;toluene is C.C.CCC.CCc1cc(C)ccc1C#N.Cc1ccccc1.
What is the InChIKey of 2-ethyl-4-methylbenzonitrile;methane;propane;toluene?
The InChIKey is LOGXYJQOBLKXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N.C7H8.C3H8.2CH4/c1-3-9-6-8(2)4-5-10(9)7-11;1-7-5-3-2-4-6-7;1-3-2;;/h4-6H,3H2,1-2H3;2-6H,1H3;3H2,1-2H3;2*1H4.
What are the key properties of 2-ethyl-4-methylbenzonitrile;methane;propane;toluene?
2-ethyl-4-methylbenzonitrile;methane;propane;toluene has a molecular weight of 313.53 g/mol, XLogP of 7.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methylbenzonitrile;methane;propane;toluene is sourced from PubChem (CID 159408575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).