3-chloro-2-ethylbenzonitrile;propane;toluene

C19H24ClN — CID 162114845

IUPAC3-chloro-2-ethylbenzonitrile;propane;toluene
SMILESCCC.CCc1c(Cl)cccc1C#N.Cc1ccccc1
InChIInChI=1S/C9H8ClN.C7H8.C3H8/c1-2-8-7(6-11)4-3-5-9(8)10;1-7-5-3-2-4-6-7;1-3-2/h3-5H,2H2,1H3;2-6H,1H3;3H2,1-2H3
InChIKeyZGPZMRZTCWNZJA-UHFFFAOYSA-N
MW301.86 g/mol
LogP6.19
Rot. Bonds1

About 3-chloro-2-ethylbenzonitrile;propane;toluene

3-chloro-2-ethylbenzonitrile;propane;toluene (PubChem CID 162114845) has the molecular formula C19H24ClN and a molecular weight of 301.86 g/mol. Its IUPAC name is 3-chloro-2-ethylbenzonitrile;propane;toluene.

Molecular Properties

Compound Name3-chloro-2-ethylbenzonitrile;propane;toluene
PubChem CID162114845
Molecular FormulaC19H24ClN
Molecular Weight301.86 g/mol
Exact Mass301.16
IUPAC Name3-chloro-2-ethylbenzonitrile;propane;toluene
SMILESCCC.CCc1c(Cl)cccc1C#N.Cc1ccccc1
InChIInChI=1S/C9H8ClN.C7H8.C3H8/c1-2-8-7(6-11)4-3-5-9(8)10;1-7-5-3-2-4-6-7;1-3-2/h3-5H,2H2,1H3;2-6H,1H3;3H2,1-2H3
InChIKeyZGPZMRZTCWNZJA-UHFFFAOYSA-N
XLogP6.19
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.86
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-ethylbenzonitrile;propane;toluene?
The IUPAC name of 3-chloro-2-ethylbenzonitrile;propane;toluene (CID 162114845) is 3-chloro-2-ethylbenzonitrile;propane;toluene.
What is the SMILES notation for 3-chloro-2-ethylbenzonitrile;propane;toluene?
The canonical SMILES for 3-chloro-2-ethylbenzonitrile;propane;toluene is CCC.CCc1c(Cl)cccc1C#N.Cc1ccccc1.
What is the InChIKey of 3-chloro-2-ethylbenzonitrile;propane;toluene?
The InChIKey is ZGPZMRZTCWNZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN.C7H8.C3H8/c1-2-8-7(6-11)4-3-5-9(8)10;1-7-5-3-2-4-6-7;1-3-2/h3-5H,2H2,1H3;2-6H,1H3;3H2,1-2H3.
What are the key properties of 3-chloro-2-ethylbenzonitrile;propane;toluene?
3-chloro-2-ethylbenzonitrile;propane;toluene has a molecular weight of 301.86 g/mol, XLogP of 6.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-ethylbenzonitrile;propane;toluene is sourced from PubChem (CID 162114845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).