2-chloro-4-methylbenzonitrile;ethane;3-methyloctane

C19H32ClN — CID 143704166

IUPAC2-chloro-4-methylbenzonitrile;ethane;3-methyloctane
SMILESCC.CCCCCC(C)CC.Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C9H20.C8H6ClN.C2H6/c1-4-6-7-8-9(3)5-2;1-6-2-3-7(5-10)8(9)4-6;1-2/h9H,4-8H2,1-3H3;2-4H,1H3;1-2H3
InChIKeyNLMXNDIGOHDCHD-UHFFFAOYSA-N
MW309.93 g/mol
LogP7.16
Rot. Bonds5

About 2-chloro-4-methylbenzonitrile;ethane;3-methyloctane

2-chloro-4-methylbenzonitrile;ethane;3-methyloctane (PubChem CID 143704166) has the molecular formula C19H32ClN and a molecular weight of 309.93 g/mol. Its IUPAC name is 2-chloro-4-methylbenzonitrile;ethane;3-methyloctane.

Molecular Properties

Compound Name2-chloro-4-methylbenzonitrile;ethane;3-methyloctane
PubChem CID143704166
Molecular FormulaC19H32ClN
Molecular Weight309.93 g/mol
Exact Mass309.22
IUPAC Name2-chloro-4-methylbenzonitrile;ethane;3-methyloctane
SMILESCC.CCCCCC(C)CC.Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C9H20.C8H6ClN.C2H6/c1-4-6-7-8-9(3)5-2;1-6-2-3-7(5-10)8(9)4-6;1-2/h9H,4-8H2,1-3H3;2-4H,1H3;1-2H3
InChIKeyNLMXNDIGOHDCHD-UHFFFAOYSA-N
XLogP7.16
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.93
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylbenzonitrile;ethane;3-methyloctane?
The IUPAC name of 2-chloro-4-methylbenzonitrile;ethane;3-methyloctane (CID 143704166) is 2-chloro-4-methylbenzonitrile;ethane;3-methyloctane.
What is the SMILES notation for 2-chloro-4-methylbenzonitrile;ethane;3-methyloctane?
The canonical SMILES for 2-chloro-4-methylbenzonitrile;ethane;3-methyloctane is CC.CCCCCC(C)CC.Cc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methylbenzonitrile;ethane;3-methyloctane?
The InChIKey is NLMXNDIGOHDCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20.C8H6ClN.C2H6/c1-4-6-7-8-9(3)5-2;1-6-2-3-7(5-10)8(9)4-6;1-2/h9H,4-8H2,1-3H3;2-4H,1H3;1-2H3.
What are the key properties of 2-chloro-4-methylbenzonitrile;ethane;3-methyloctane?
2-chloro-4-methylbenzonitrile;ethane;3-methyloctane has a molecular weight of 309.93 g/mol, XLogP of 7.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylbenzonitrile;ethane;3-methyloctane is sourced from PubChem (CID 143704166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).