6-methyl-5-propan-2-ylcyclohexa-2,4-diene-1-carbonitrile

C11H15N — CID 90706145

IUPAC6-methyl-5-propan-2-ylcyclohexa-2,4-diene-1-carbonitrile
SMILESCC(C)C1=CC=CC(C#N)C1C
InChIInChI=1S/C11H15N/c1-8(2)11-6-4-5-10(7-12)9(11)3/h4-6,8-10H,1-3H3
InChIKeyOWZJOCKLWDGWGK-UHFFFAOYSA-N
MW161.25 g/mol
LogP2.91
Rot. Bonds1

About 6-methyl-5-propan-2-ylcyclohexa-2,4-diene-1-carbonitrile

6-methyl-5-propan-2-ylcyclohexa-2,4-diene-1-carbonitrile (PubChem CID 90706145) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is 6-methyl-5-propan-2-ylcyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name6-methyl-5-propan-2-ylcyclohexa-2,4-diene-1-carbonitrile
PubChem CID90706145
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Name6-methyl-5-propan-2-ylcyclohexa-2,4-diene-1-carbonitrile
SMILESCC(C)C1=CC=CC(C#N)C1C
InChIInChI=1S/C11H15N/c1-8(2)11-6-4-5-10(7-12)9(11)3/h4-6,8-10H,1-3H3
InChIKeyOWZJOCKLWDGWGK-UHFFFAOYSA-N
XLogP2.91
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-propan-2-ylcyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 6-methyl-5-propan-2-ylcyclohexa-2,4-diene-1-carbonitrile (CID 90706145) is 6-methyl-5-propan-2-ylcyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 6-methyl-5-propan-2-ylcyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 6-methyl-5-propan-2-ylcyclohexa-2,4-diene-1-carbonitrile is CC(C)C1=CC=CC(C#N)C1C.
What is the InChIKey of 6-methyl-5-propan-2-ylcyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is OWZJOCKLWDGWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N/c1-8(2)11-6-4-5-10(7-12)9(11)3/h4-6,8-10H,1-3H3.
What are the key properties of 6-methyl-5-propan-2-ylcyclohexa-2,4-diene-1-carbonitrile?
6-methyl-5-propan-2-ylcyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 161.25 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-propan-2-ylcyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 90706145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).