3-formyl-8-methyl-5-propan-2-ylazulene-1-carbonitrile

C16H15NO — CID 15315859

IUPAC3-formyl-8-methyl-5-propan-2-ylazulene-1-carbonitrile
SMILESCc1ccc(C(C)C)cc2c(C=O)cc(C#N)c1-2
InChIInChI=1S/C16H15NO/c1-10(2)12-5-4-11(3)16-13(8-17)6-14(9-18)15(16)7-12/h4-7,9-10H,1-3H3
InChIKeyYFLZVZNRBJASKV-UHFFFAOYSA-N
MW237.30 g/mol
LogP3.91
Rot. Bonds2

About 3-formyl-8-methyl-5-propan-2-ylazulene-1-carbonitrile

3-formyl-8-methyl-5-propan-2-ylazulene-1-carbonitrile (PubChem CID 15315859) has the molecular formula C16H15NO and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-formyl-8-methyl-5-propan-2-ylazulene-1-carbonitrile.

Molecular Properties

Compound Name3-formyl-8-methyl-5-propan-2-ylazulene-1-carbonitrile
PubChem CID15315859
Molecular FormulaC16H15NO
Molecular Weight237.30 g/mol
Exact Mass237.12
IUPAC Name3-formyl-8-methyl-5-propan-2-ylazulene-1-carbonitrile
SMILESCc1ccc(C(C)C)cc2c(C=O)cc(C#N)c1-2
InChIInChI=1S/C16H15NO/c1-10(2)12-5-4-11(3)16-13(8-17)6-14(9-18)15(16)7-12/h4-7,9-10H,1-3H3
InChIKeyYFLZVZNRBJASKV-UHFFFAOYSA-N
XLogP3.91
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-formyl-8-methyl-5-propan-2-ylazulene-1-carbonitrile?
The IUPAC name of 3-formyl-8-methyl-5-propan-2-ylazulene-1-carbonitrile (CID 15315859) is 3-formyl-8-methyl-5-propan-2-ylazulene-1-carbonitrile.
What is the SMILES notation for 3-formyl-8-methyl-5-propan-2-ylazulene-1-carbonitrile?
The canonical SMILES for 3-formyl-8-methyl-5-propan-2-ylazulene-1-carbonitrile is Cc1ccc(C(C)C)cc2c(C=O)cc(C#N)c1-2.
What is the InChIKey of 3-formyl-8-methyl-5-propan-2-ylazulene-1-carbonitrile?
The InChIKey is YFLZVZNRBJASKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO/c1-10(2)12-5-4-11(3)16-13(8-17)6-14(9-18)15(16)7-12/h4-7,9-10H,1-3H3.
What are the key properties of 3-formyl-8-methyl-5-propan-2-ylazulene-1-carbonitrile?
3-formyl-8-methyl-5-propan-2-ylazulene-1-carbonitrile has a molecular weight of 237.30 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-8-methyl-5-propan-2-ylazulene-1-carbonitrile is sourced from PubChem (CID 15315859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).