4-chloro-2-methylcyclohexa-1,3-diene-1-carbonitrile

C8H8ClN — CID 139918266

IUPAC4-chloro-2-methylcyclohexa-1,3-diene-1-carbonitrile
SMILESCC1=C(C#N)CCC(Cl)=C1
InChIInChI=1S/C8H8ClN/c1-6-4-8(9)3-2-7(6)5-10/h4H,2-3H2,1H3
InChIKeyWEMISDVVMUTFHB-UHFFFAOYSA-N
MW153.61 g/mol
LogP2.74
Rot. Bonds

About 4-chloro-2-methylcyclohexa-1,3-diene-1-carbonitrile

4-chloro-2-methylcyclohexa-1,3-diene-1-carbonitrile (PubChem CID 139918266) has the molecular formula C8H8ClN and a molecular weight of 153.61 g/mol. Its IUPAC name is 4-chloro-2-methylcyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-methylcyclohexa-1,3-diene-1-carbonitrile
PubChem CID139918266
Molecular FormulaC8H8ClN
Molecular Weight153.61 g/mol
Exact Mass153.03
IUPAC Name4-chloro-2-methylcyclohexa-1,3-diene-1-carbonitrile
SMILESCC1=C(C#N)CCC(Cl)=C1
InChIInChI=1S/C8H8ClN/c1-6-4-8(9)3-2-7(6)5-10/h4H,2-3H2,1H3
InChIKeyWEMISDVVMUTFHB-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 4-chloro-2-methylcyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 4-chloro-2-methylcyclohexa-1,3-diene-1-carbonitrile (CID 139918266) is 4-chloro-2-methylcyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 4-chloro-2-methylcyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 4-chloro-2-methylcyclohexa-1,3-diene-1-carbonitrile is CC1=C(C#N)CCC(Cl)=C1.
What is the InChIKey of 4-chloro-2-methylcyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is WEMISDVVMUTFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN/c1-6-4-8(9)3-2-7(6)5-10/h4H,2-3H2,1H3.
What are the key properties of 4-chloro-2-methylcyclohexa-1,3-diene-1-carbonitrile?
4-chloro-2-methylcyclohexa-1,3-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 4-chloro-2-methylcyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 139918266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).