(8R,8aS)-3-chloro-8-methyl-8,8a-dihydro-1H-azulen-2-one

C11H11ClO — CID 134887955

IUPAC(8R,8aS)-3-chloro-8-methyl-8,8a-dihydro-1H-azulen-2-one
SMILESC[C@@H]1C=CC=CC2=C(Cl)C(=O)C[C@H]21
InChIInChI=1S/C11H11ClO/c1-7-4-2-3-5-8-9(7)6-10(13)11(8)12/h2-5,7,9H,6H2,1H3/t7-,9+/m1/s1
InChIKeySUHJHUKRMQVKER-APPZFPTMSA-N
MW194.66 g/mol
LogP2.83
Rot. Bonds

About (8R,8aS)-3-chloro-8-methyl-8,8a-dihydro-1H-azulen-2-one

(8R,8aS)-3-chloro-8-methyl-8,8a-dihydro-1H-azulen-2-one (PubChem CID 134887955) has the molecular formula C11H11ClO and a molecular weight of 194.66 g/mol. Its IUPAC name is (8R,8aS)-3-chloro-8-methyl-8,8a-dihydro-1H-azulen-2-one.

Molecular Properties

Compound Name(8R,8aS)-3-chloro-8-methyl-8,8a-dihydro-1H-azulen-2-one
PubChem CID134887955
Molecular FormulaC11H11ClO
Molecular Weight194.66 g/mol
Exact Mass194.05
IUPAC Name(8R,8aS)-3-chloro-8-methyl-8,8a-dihydro-1H-azulen-2-one
SMILESC[C@@H]1C=CC=CC2=C(Cl)C(=O)C[C@H]21
InChIInChI=1S/C11H11ClO/c1-7-4-2-3-5-8-9(7)6-10(13)11(8)12/h2-5,7,9H,6H2,1H3/t7-,9+/m1/s1
InChIKeySUHJHUKRMQVKER-APPZFPTMSA-N
XLogP2.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.66
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8R,8aS)-3-chloro-8-methyl-8,8a-dihydro-1H-azulen-2-one?
The IUPAC name of (8R,8aS)-3-chloro-8-methyl-8,8a-dihydro-1H-azulen-2-one (CID 134887955) is (8R,8aS)-3-chloro-8-methyl-8,8a-dihydro-1H-azulen-2-one.
What is the SMILES notation for (8R,8aS)-3-chloro-8-methyl-8,8a-dihydro-1H-azulen-2-one?
The canonical SMILES for (8R,8aS)-3-chloro-8-methyl-8,8a-dihydro-1H-azulen-2-one is C[C@@H]1C=CC=CC2=C(Cl)C(=O)C[C@H]21.
What is the InChIKey of (8R,8aS)-3-chloro-8-methyl-8,8a-dihydro-1H-azulen-2-one?
The InChIKey is SUHJHUKRMQVKER-APPZFPTMSA-N. The full InChI is InChI=1S/C11H11ClO/c1-7-4-2-3-5-8-9(7)6-10(13)11(8)12/h2-5,7,9H,6H2,1H3/t7-,9+/m1/s1.
What are the key properties of (8R,8aS)-3-chloro-8-methyl-8,8a-dihydro-1H-azulen-2-one?
(8R,8aS)-3-chloro-8-methyl-8,8a-dihydro-1H-azulen-2-one has a molecular weight of 194.66 g/mol, XLogP of 2.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aS)-3-chloro-8-methyl-8,8a-dihydro-1H-azulen-2-one is sourced from PubChem (CID 134887955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).