1-butan-2-yl-3-methylcyclohexa-2,5-diene-1-carbonitrile

C12H17N — CID 15525054

IUPAC1-butan-2-yl-3-methylcyclohexa-2,5-diene-1-carbonitrile
SMILESCCC(C)C1(C#N)C=CCC(C)=C1
InChIInChI=1S/C12H17N/c1-4-11(3)12(9-13)7-5-6-10(2)8-12/h5,7-8,11H,4,6H2,1-3H3
InChIKeyDOPRBOIPDVDFCJ-UHFFFAOYSA-N
MW175.27 g/mol
LogP3.45
Rot. Bonds2

About 1-butan-2-yl-3-methylcyclohexa-2,5-diene-1-carbonitrile

1-butan-2-yl-3-methylcyclohexa-2,5-diene-1-carbonitrile (PubChem CID 15525054) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is 1-butan-2-yl-3-methylcyclohexa-2,5-diene-1-carbonitrile.

Molecular Properties

Compound Name1-butan-2-yl-3-methylcyclohexa-2,5-diene-1-carbonitrile
PubChem CID15525054
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name1-butan-2-yl-3-methylcyclohexa-2,5-diene-1-carbonitrile
SMILESCCC(C)C1(C#N)C=CCC(C)=C1
InChIInChI=1S/C12H17N/c1-4-11(3)12(9-13)7-5-6-10(2)8-12/h5,7-8,11H,4,6H2,1-3H3
InChIKeyDOPRBOIPDVDFCJ-UHFFFAOYSA-N
XLogP3.45
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-methylcyclohexa-2,5-diene-1-carbonitrile?
The IUPAC name of 1-butan-2-yl-3-methylcyclohexa-2,5-diene-1-carbonitrile (CID 15525054) is 1-butan-2-yl-3-methylcyclohexa-2,5-diene-1-carbonitrile.
What is the SMILES notation for 1-butan-2-yl-3-methylcyclohexa-2,5-diene-1-carbonitrile?
The canonical SMILES for 1-butan-2-yl-3-methylcyclohexa-2,5-diene-1-carbonitrile is CCC(C)C1(C#N)C=CCC(C)=C1.
What is the InChIKey of 1-butan-2-yl-3-methylcyclohexa-2,5-diene-1-carbonitrile?
The InChIKey is DOPRBOIPDVDFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c1-4-11(3)12(9-13)7-5-6-10(2)8-12/h5,7-8,11H,4,6H2,1-3H3.
What are the key properties of 1-butan-2-yl-3-methylcyclohexa-2,5-diene-1-carbonitrile?
1-butan-2-yl-3-methylcyclohexa-2,5-diene-1-carbonitrile has a molecular weight of 175.27 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-methylcyclohexa-2,5-diene-1-carbonitrile is sourced from PubChem (CID 15525054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).