1-chloro-3-phenylazulene

C16H11Cl — CID 122206696

IUPAC1-chloro-3-phenylazulene
SMILESClc1cc(-c2ccccc2)c2cccccc1-2
InChIInChI=1S/C16H11Cl/c17-16-11-15(12-7-3-1-4-8-12)13-9-5-2-6-10-14(13)16/h1-11H
InChIKeyKLMRGONNCSOYLN-UHFFFAOYSA-N
MW238.72 g/mol
LogP5.11
Rot. Bonds1

About 1-chloro-3-phenylazulene

1-chloro-3-phenylazulene (PubChem CID 122206696) has the molecular formula C16H11Cl and a molecular weight of 238.72 g/mol. Its IUPAC name is 1-chloro-3-phenylazulene.

Molecular Properties

Compound Name1-chloro-3-phenylazulene
PubChem CID122206696
Molecular FormulaC16H11Cl
Molecular Weight238.72 g/mol
Exact Mass238.05
IUPAC Name1-chloro-3-phenylazulene
SMILESClc1cc(-c2ccccc2)c2cccccc1-2
InChIInChI=1S/C16H11Cl/c17-16-11-15(12-7-3-1-4-8-12)13-9-5-2-6-10-14(13)16/h1-11H
InChIKeyKLMRGONNCSOYLN-UHFFFAOYSA-N
XLogP5.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.72
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-phenylazulene?
The IUPAC name of 1-chloro-3-phenylazulene (CID 122206696) is 1-chloro-3-phenylazulene.
What is the SMILES notation for 1-chloro-3-phenylazulene?
The canonical SMILES for 1-chloro-3-phenylazulene is Clc1cc(-c2ccccc2)c2cccccc1-2.
What is the InChIKey of 1-chloro-3-phenylazulene?
The InChIKey is KLMRGONNCSOYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl/c17-16-11-15(12-7-3-1-4-8-12)13-9-5-2-6-10-14(13)16/h1-11H.
What are the key properties of 1-chloro-3-phenylazulene?
1-chloro-3-phenylazulene has a molecular weight of 238.72 g/mol, XLogP of 5.11, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-phenylazulene is sourced from PubChem (CID 122206696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).