1,5-dichloro-6-methylcyclohexa-2,4-diene-1-carbonitrile

C8H7Cl2N — CID 166523901

IUPAC1,5-dichloro-6-methylcyclohexa-2,4-diene-1-carbonitrile
SMILESCC1C(Cl)=CC=CC1(Cl)C#N
InChIInChI=1S/C8H7Cl2N/c1-6-7(9)3-2-4-8(6,10)5-11/h2-4,6H,1H3
InChIKeyMEXZWCMSSRGEOY-UHFFFAOYSA-N
MW188.06 g/mol
LogP2.82
Rot. Bonds

About 1,5-dichloro-6-methylcyclohexa-2,4-diene-1-carbonitrile

1,5-dichloro-6-methylcyclohexa-2,4-diene-1-carbonitrile (PubChem CID 166523901) has the molecular formula C8H7Cl2N and a molecular weight of 188.06 g/mol. Its IUPAC name is 1,5-dichloro-6-methylcyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name1,5-dichloro-6-methylcyclohexa-2,4-diene-1-carbonitrile
PubChem CID166523901
Molecular FormulaC8H7Cl2N
Molecular Weight188.06 g/mol
Exact Mass187.00
IUPAC Name1,5-dichloro-6-methylcyclohexa-2,4-diene-1-carbonitrile
SMILESCC1C(Cl)=CC=CC1(Cl)C#N
InChIInChI=1S/C8H7Cl2N/c1-6-7(9)3-2-4-8(6,10)5-11/h2-4,6H,1H3
InChIKeyMEXZWCMSSRGEOY-UHFFFAOYSA-N
XLogP2.82
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.06
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-dichloro-6-methylcyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 1,5-dichloro-6-methylcyclohexa-2,4-diene-1-carbonitrile (CID 166523901) is 1,5-dichloro-6-methylcyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 1,5-dichloro-6-methylcyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 1,5-dichloro-6-methylcyclohexa-2,4-diene-1-carbonitrile is CC1C(Cl)=CC=CC1(Cl)C#N.
What is the InChIKey of 1,5-dichloro-6-methylcyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is MEXZWCMSSRGEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2N/c1-6-7(9)3-2-4-8(6,10)5-11/h2-4,6H,1H3.
What are the key properties of 1,5-dichloro-6-methylcyclohexa-2,4-diene-1-carbonitrile?
1,5-dichloro-6-methylcyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 188.06 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dichloro-6-methylcyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 166523901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).