7-propan-2-ylbicyclo[4.1.0]hepta-2,4-diene-7-carbonitrile

C11H13N — CID 12743591

IUPAC7-propan-2-ylbicyclo[4.1.0]hepta-2,4-diene-7-carbonitrile
SMILESCC(C)C1(C#N)C2C=CC=CC21
InChIInChI=1S/C11H13N/c1-8(2)11(7-12)9-5-3-4-6-10(9)11/h3-6,8-10H,1-2H3
InChIKeyXXEQYPPIPCHPQB-UHFFFAOYSA-N
MW159.23 g/mol
LogP2.52
Rot. Bonds1

About 7-propan-2-ylbicyclo[4.1.0]hepta-2,4-diene-7-carbonitrile

7-propan-2-ylbicyclo[4.1.0]hepta-2,4-diene-7-carbonitrile (PubChem CID 12743591) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is 7-propan-2-ylbicyclo[4.1.0]hepta-2,4-diene-7-carbonitrile.

Molecular Properties

Compound Name7-propan-2-ylbicyclo[4.1.0]hepta-2,4-diene-7-carbonitrile
PubChem CID12743591
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name7-propan-2-ylbicyclo[4.1.0]hepta-2,4-diene-7-carbonitrile
SMILESCC(C)C1(C#N)C2C=CC=CC21
InChIInChI=1S/C11H13N/c1-8(2)11(7-12)9-5-3-4-6-10(9)11/h3-6,8-10H,1-2H3
InChIKeyXXEQYPPIPCHPQB-UHFFFAOYSA-N
XLogP2.52
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-propan-2-ylbicyclo[4.1.0]hepta-2,4-diene-7-carbonitrile?
The IUPAC name of 7-propan-2-ylbicyclo[4.1.0]hepta-2,4-diene-7-carbonitrile (CID 12743591) is 7-propan-2-ylbicyclo[4.1.0]hepta-2,4-diene-7-carbonitrile.
What is the SMILES notation for 7-propan-2-ylbicyclo[4.1.0]hepta-2,4-diene-7-carbonitrile?
The canonical SMILES for 7-propan-2-ylbicyclo[4.1.0]hepta-2,4-diene-7-carbonitrile is CC(C)C1(C#N)C2C=CC=CC21.
What is the InChIKey of 7-propan-2-ylbicyclo[4.1.0]hepta-2,4-diene-7-carbonitrile?
The InChIKey is XXEQYPPIPCHPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N/c1-8(2)11(7-12)9-5-3-4-6-10(9)11/h3-6,8-10H,1-2H3.
What are the key properties of 7-propan-2-ylbicyclo[4.1.0]hepta-2,4-diene-7-carbonitrile?
7-propan-2-ylbicyclo[4.1.0]hepta-2,4-diene-7-carbonitrile has a molecular weight of 159.23 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-ylbicyclo[4.1.0]hepta-2,4-diene-7-carbonitrile is sourced from PubChem (CID 12743591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).