5-chloro-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole

C7H12ClNO — CID 44558690

IUPAC5-chloro-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole
SMILESClC1CCC2OCNC2C1
InChIInChI=1S/C7H12ClNO/c8-5-1-2-7-6(3-5)9-4-10-7/h5-7,9H,1-4H2
InChIKeyZNYOLIGMDZKMRL-UHFFFAOYSA-N
MW161.63 g/mol
LogP1.09
Rot. Bonds

About 5-chloro-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole

5-chloro-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole (PubChem CID 44558690) has the molecular formula C7H12ClNO and a molecular weight of 161.63 g/mol. Its IUPAC name is 5-chloro-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole
PubChem CID44558690
Molecular FormulaC7H12ClNO
Molecular Weight161.63 g/mol
Exact Mass161.06
IUPAC Name5-chloro-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole
SMILESClC1CCC2OCNC2C1
InChIInChI=1S/C7H12ClNO/c8-5-1-2-7-6(3-5)9-4-10-7/h5-7,9H,1-4H2
InChIKeyZNYOLIGMDZKMRL-UHFFFAOYSA-N
XLogP1.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.63
LogP ≤ 51.09
H-Bond Donors ≤ 51
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 5-chloro-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole?
The IUPAC name of 5-chloro-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole (CID 44558690) is 5-chloro-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole is ClC1CCC2OCNC2C1.
What is the InChIKey of 5-chloro-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole?
The InChIKey is ZNYOLIGMDZKMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO/c8-5-1-2-7-6(3-5)9-4-10-7/h5-7,9H,1-4H2.
What are the key properties of 5-chloro-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole?
5-chloro-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole has a molecular weight of 161.63 g/mol, XLogP of 1.09, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole is sourced from PubChem (CID 44558690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).