5-chloro-2-ethyl-3a,7a-dihydro-1,3-benzoxazole

C9H10ClNO — CID 58955321

IUPAC5-chloro-2-ethyl-3a,7a-dihydro-1,3-benzoxazole
SMILESCCC1=NC2C=C(Cl)C=CC2O1
InChIInChI=1S/C9H10ClNO/c1-2-9-11-7-5-6(10)3-4-8(7)12-9/h3-5,7-8H,2H2,1H3
InChIKeyZYSCEBUJMYOTCA-UHFFFAOYSA-N
MW183.64 g/mol
LogP2.25
Rot. Bonds1

About 5-chloro-2-ethyl-3a,7a-dihydro-1,3-benzoxazole

5-chloro-2-ethyl-3a,7a-dihydro-1,3-benzoxazole (PubChem CID 58955321) has the molecular formula C9H10ClNO and a molecular weight of 183.64 g/mol. Its IUPAC name is 5-chloro-2-ethyl-3a,7a-dihydro-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-ethyl-3a,7a-dihydro-1,3-benzoxazole
PubChem CID58955321
Molecular FormulaC9H10ClNO
Molecular Weight183.64 g/mol
Exact Mass183.05
IUPAC Name5-chloro-2-ethyl-3a,7a-dihydro-1,3-benzoxazole
SMILESCCC1=NC2C=C(Cl)C=CC2O1
InChIInChI=1S/C9H10ClNO/c1-2-9-11-7-5-6(10)3-4-8(7)12-9/h3-5,7-8H,2H2,1H3
InChIKeyZYSCEBUJMYOTCA-UHFFFAOYSA-N
XLogP2.25
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.64
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-ethyl-3a,7a-dihydro-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-ethyl-3a,7a-dihydro-1,3-benzoxazole (CID 58955321) is 5-chloro-2-ethyl-3a,7a-dihydro-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-ethyl-3a,7a-dihydro-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-ethyl-3a,7a-dihydro-1,3-benzoxazole is CCC1=NC2C=C(Cl)C=CC2O1.
What is the InChIKey of 5-chloro-2-ethyl-3a,7a-dihydro-1,3-benzoxazole?
The InChIKey is ZYSCEBUJMYOTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO/c1-2-9-11-7-5-6(10)3-4-8(7)12-9/h3-5,7-8H,2H2,1H3.
What are the key properties of 5-chloro-2-ethyl-3a,7a-dihydro-1,3-benzoxazole?
5-chloro-2-ethyl-3a,7a-dihydro-1,3-benzoxazole has a molecular weight of 183.64 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-ethyl-3a,7a-dihydro-1,3-benzoxazole is sourced from PubChem (CID 58955321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).