1-chloro-4-methylazulene

C11H9Cl — CID 102576491

IUPAC1-chloro-4-methylazulene
SMILESCc1ccccc2c(Cl)ccc1-2
InChIInChI=1S/C11H9Cl/c1-8-4-2-3-5-10-9(8)6-7-11(10)12/h2-7H,1H3
InChIKeyHMSWADRLDMGFGN-UHFFFAOYSA-N
MW176.65 g/mol
LogP3.75
Rot. Bonds

About 1-chloro-4-methylazulene

1-chloro-4-methylazulene (PubChem CID 102576491) has the molecular formula C11H9Cl and a molecular weight of 176.65 g/mol. Its IUPAC name is 1-chloro-4-methylazulene.

Molecular Properties

Compound Name1-chloro-4-methylazulene
PubChem CID102576491
Molecular FormulaC11H9Cl
Molecular Weight176.65 g/mol
Exact Mass176.04
IUPAC Name1-chloro-4-methylazulene
SMILESCc1ccccc2c(Cl)ccc1-2
InChIInChI=1S/C11H9Cl/c1-8-4-2-3-5-10-9(8)6-7-11(10)12/h2-7H,1H3
InChIKeyHMSWADRLDMGFGN-UHFFFAOYSA-N
XLogP3.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.65
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methylazulene?
The IUPAC name of 1-chloro-4-methylazulene (CID 102576491) is 1-chloro-4-methylazulene.
What is the SMILES notation for 1-chloro-4-methylazulene?
The canonical SMILES for 1-chloro-4-methylazulene is Cc1ccccc2c(Cl)ccc1-2.
What is the InChIKey of 1-chloro-4-methylazulene?
The InChIKey is HMSWADRLDMGFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl/c1-8-4-2-3-5-10-9(8)6-7-11(10)12/h2-7H,1H3.
What are the key properties of 1-chloro-4-methylazulene?
1-chloro-4-methylazulene has a molecular weight of 176.65 g/mol, XLogP of 3.75, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methylazulene is sourced from PubChem (CID 102576491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).