1-chloro-2H-benzo[e][1,3]benzoxazole

C11H8ClNO — CID 154258852

IUPAC1-chloro-2H-benzo[e][1,3]benzoxazole
SMILESClN1COc2ccc3ccccc3c21
InChIInChI=1S/C11H8ClNO/c12-13-7-14-10-6-5-8-3-1-2-4-9(8)11(10)13/h1-6H,7H2
InChIKeyODUHSDOXJGNCMP-UHFFFAOYSA-N
MW205.64 g/mol
LogP3.15
Rot. Bonds

About 1-chloro-2H-benzo[e][1,3]benzoxazole

1-chloro-2H-benzo[e][1,3]benzoxazole (PubChem CID 154258852) has the molecular formula C11H8ClNO and a molecular weight of 205.64 g/mol. Its IUPAC name is 1-chloro-2H-benzo[e][1,3]benzoxazole.

Molecular Properties

Compound Name1-chloro-2H-benzo[e][1,3]benzoxazole
PubChem CID154258852
Molecular FormulaC11H8ClNO
Molecular Weight205.64 g/mol
Exact Mass205.03
IUPAC Name1-chloro-2H-benzo[e][1,3]benzoxazole
SMILESClN1COc2ccc3ccccc3c21
InChIInChI=1S/C11H8ClNO/c12-13-7-14-10-6-5-8-3-1-2-4-9(8)11(10)13/h1-6H,7H2
InChIKeyODUHSDOXJGNCMP-UHFFFAOYSA-N
XLogP3.15
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.64
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2H-benzo[e][1,3]benzoxazole?
The IUPAC name of 1-chloro-2H-benzo[e][1,3]benzoxazole (CID 154258852) is 1-chloro-2H-benzo[e][1,3]benzoxazole.
What is the SMILES notation for 1-chloro-2H-benzo[e][1,3]benzoxazole?
The canonical SMILES for 1-chloro-2H-benzo[e][1,3]benzoxazole is ClN1COc2ccc3ccccc3c21.
What is the InChIKey of 1-chloro-2H-benzo[e][1,3]benzoxazole?
The InChIKey is ODUHSDOXJGNCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO/c12-13-7-14-10-6-5-8-3-1-2-4-9(8)11(10)13/h1-6H,7H2.
What are the key properties of 1-chloro-2H-benzo[e][1,3]benzoxazole?
1-chloro-2H-benzo[e][1,3]benzoxazole has a molecular weight of 205.64 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2H-benzo[e][1,3]benzoxazole is sourced from PubChem (CID 154258852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).