(3aS,8bR)-2-(chloromethyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole

C11H10ClNO — CID 11020074

IUPAC(3aS,8bR)-2-(chloromethyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
SMILESClCC1=N[C@@H]2c3ccccc3C[C@@H]2O1
InChIInChI=1S/C11H10ClNO/c12-6-10-13-11-8-4-2-1-3-7(8)5-9(11)14-10/h1-4,9,11H,5-6H2/t9-,11+/m0/s1
InChIKeyVIOXKPMBNAQZCP-GXSJLCMTSA-N
MW207.66 g/mol
LogP2.32
Rot. Bonds1

About (3aS,8bR)-2-(chloromethyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole

(3aS,8bR)-2-(chloromethyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole (PubChem CID 11020074) has the molecular formula C11H10ClNO and a molecular weight of 207.66 g/mol. Its IUPAC name is (3aS,8bR)-2-(chloromethyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole.

Molecular Properties

Compound Name(3aS,8bR)-2-(chloromethyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
PubChem CID11020074
Molecular FormulaC11H10ClNO
Molecular Weight207.66 g/mol
Exact Mass207.05
IUPAC Name(3aS,8bR)-2-(chloromethyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
SMILESClCC1=N[C@@H]2c3ccccc3C[C@@H]2O1
InChIInChI=1S/C11H10ClNO/c12-6-10-13-11-8-4-2-1-3-7(8)5-9(11)14-10/h1-4,9,11H,5-6H2/t9-,11+/m0/s1
InChIKeyVIOXKPMBNAQZCP-GXSJLCMTSA-N
XLogP2.32
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-2-(chloromethyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The IUPAC name of (3aS,8bR)-2-(chloromethyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole (CID 11020074) is (3aS,8bR)-2-(chloromethyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole.
What is the SMILES notation for (3aS,8bR)-2-(chloromethyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The canonical SMILES for (3aS,8bR)-2-(chloromethyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole is ClCC1=N[C@@H]2c3ccccc3C[C@@H]2O1.
What is the InChIKey of (3aS,8bR)-2-(chloromethyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The InChIKey is VIOXKPMBNAQZCP-GXSJLCMTSA-N. The full InChI is InChI=1S/C11H10ClNO/c12-6-10-13-11-8-4-2-1-3-7(8)5-9(11)14-10/h1-4,9,11H,5-6H2/t9-,11+/m0/s1.
What are the key properties of (3aS,8bR)-2-(chloromethyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
(3aS,8bR)-2-(chloromethyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole has a molecular weight of 207.66 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bR)-2-(chloromethyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole is sourced from PubChem (CID 11020074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).