4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]benzonitrile

C23H23N — CID 102111796

IUPAC4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]benzonitrile
SMILESCc1cc(Cc2ccc(C#N)cc2)c2c(C)ccc(C(C)C)cc1-2
InChIInChI=1S/C23H23N/c1-15(2)20-10-5-16(3)23-21(11-17(4)22(23)13-20)12-18-6-8-19(14-24)9-7-18/h5-11,13,15H,12H2,1-4H3
InChIKeyWPOAKZZASWCKAS-UHFFFAOYSA-N
MW313.44 g/mol
LogP5.99
Rot. Bonds3

About 4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]benzonitrile

4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]benzonitrile (PubChem CID 102111796) has the molecular formula C23H23N and a molecular weight of 313.44 g/mol. Its IUPAC name is 4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]benzonitrile
PubChem CID102111796
Molecular FormulaC23H23N
Molecular Weight313.44 g/mol
Exact Mass313.18
IUPAC Name4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]benzonitrile
SMILESCc1cc(Cc2ccc(C#N)cc2)c2c(C)ccc(C(C)C)cc1-2
InChIInChI=1S/C23H23N/c1-15(2)20-10-5-16(3)23-21(11-17(4)22(23)13-20)12-18-6-8-19(14-24)9-7-18/h5-11,13,15H,12H2,1-4H3
InChIKeyWPOAKZZASWCKAS-UHFFFAOYSA-N
XLogP5.99
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.44
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]benzonitrile (CID 102111796) is 4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]benzonitrile is Cc1cc(Cc2ccc(C#N)cc2)c2c(C)ccc(C(C)C)cc1-2.
What is the InChIKey of 4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]benzonitrile?
The InChIKey is WPOAKZZASWCKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N/c1-15(2)20-10-5-16(3)23-21(11-17(4)22(23)13-20)12-18-6-8-19(14-24)9-7-18/h5-11,13,15H,12H2,1-4H3.
What are the key properties of 4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]benzonitrile?
4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]benzonitrile has a molecular weight of 313.44 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]benzonitrile is sourced from PubChem (CID 102111796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).