2-chloro-5-methylcyclohexa-1,5-diene-1-carbonitrile

C8H8ClN — CID 142824297

IUPAC2-chloro-5-methylcyclohexa-1,5-diene-1-carbonitrile
SMILESCC1=CC(C#N)=C(Cl)CC1
InChIInChI=1S/C8H8ClN/c1-6-2-3-8(9)7(4-6)5-10/h4H,2-3H2,1H3
InChIKeyADYDTSBDLFWVRZ-UHFFFAOYSA-N
MW153.61 g/mol
LogP2.74
Rot. Bonds

About 2-chloro-5-methylcyclohexa-1,5-diene-1-carbonitrile

2-chloro-5-methylcyclohexa-1,5-diene-1-carbonitrile (PubChem CID 142824297) has the molecular formula C8H8ClN and a molecular weight of 153.61 g/mol. Its IUPAC name is 2-chloro-5-methylcyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name2-chloro-5-methylcyclohexa-1,5-diene-1-carbonitrile
PubChem CID142824297
Molecular FormulaC8H8ClN
Molecular Weight153.61 g/mol
Exact Mass153.03
IUPAC Name2-chloro-5-methylcyclohexa-1,5-diene-1-carbonitrile
SMILESCC1=CC(C#N)=C(Cl)CC1
InChIInChI=1S/C8H8ClN/c1-6-2-3-8(9)7(4-6)5-10/h4H,2-3H2,1H3
InChIKeyADYDTSBDLFWVRZ-UHFFFAOYSA-N
XLogP2.74
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.61
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methylcyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 2-chloro-5-methylcyclohexa-1,5-diene-1-carbonitrile (CID 142824297) is 2-chloro-5-methylcyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 2-chloro-5-methylcyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 2-chloro-5-methylcyclohexa-1,5-diene-1-carbonitrile is CC1=CC(C#N)=C(Cl)CC1.
What is the InChIKey of 2-chloro-5-methylcyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is ADYDTSBDLFWVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN/c1-6-2-3-8(9)7(4-6)5-10/h4H,2-3H2,1H3.
What are the key properties of 2-chloro-5-methylcyclohexa-1,5-diene-1-carbonitrile?
2-chloro-5-methylcyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 153.61 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methylcyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 142824297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).