2-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)diazenyl]phenol

C21H22N2O — CID 136798597

IUPAC2-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)diazenyl]phenol
SMILESCc1cc(/N=N/c2ccccc2O)c2c(C)ccc(C(C)C)cc1-2
InChIInChI=1S/C21H22N2O/c1-13(2)16-10-9-14(3)21-17(12-16)15(4)11-19(21)23-22-18-7-5-6-8-20(18)24/h5-13,24H,1-4H3/b23-22+
InChIKeyUMYSPZZXTNUCBV-GHVJWSGMSA-N
MW318.42 g/mol
LogP6.65
Rot. Bonds3

About 2-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)diazenyl]phenol

2-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)diazenyl]phenol (PubChem CID 136798597) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)diazenyl]phenol.

Molecular Properties

Compound Name2-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)diazenyl]phenol
PubChem CID136798597
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name2-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)diazenyl]phenol
SMILESCc1cc(/N=N/c2ccccc2O)c2c(C)ccc(C(C)C)cc1-2
InChIInChI=1S/C21H22N2O/c1-13(2)16-10-9-14(3)21-17(12-16)15(4)11-19(21)23-22-18-7-5-6-8-20(18)24/h5-13,24H,1-4H3/b23-22+
InChIKeyUMYSPZZXTNUCBV-GHVJWSGMSA-N
XLogP6.65
TPSA44.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.42
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)diazenyl]phenol?
The IUPAC name of 2-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)diazenyl]phenol (CID 136798597) is 2-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)diazenyl]phenol.
What is the SMILES notation for 2-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)diazenyl]phenol?
The canonical SMILES for 2-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)diazenyl]phenol is Cc1cc(/N=N/c2ccccc2O)c2c(C)ccc(C(C)C)cc1-2.
What is the InChIKey of 2-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)diazenyl]phenol?
The InChIKey is UMYSPZZXTNUCBV-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H22N2O/c1-13(2)16-10-9-14(3)21-17(12-16)15(4)11-19(21)23-22-18-7-5-6-8-20(18)24/h5-13,24H,1-4H3/b23-22+.
What are the key properties of 2-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)diazenyl]phenol?
2-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)diazenyl]phenol has a molecular weight of 318.42 g/mol, XLogP of 6.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)diazenyl]phenol is sourced from PubChem (CID 136798597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).