2-chloro-2,3-dihydro-1,3-benzoxazole

C7H6ClNO — CID 15123390

IUPAC2-chloro-2,3-dihydro-1,3-benzoxazole
SMILESClC1Nc2ccccc2O1
InChIInChI=1S/C7H6ClNO/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4,7,9H
InChIKeyWRCRUQYZKDCSJM-UHFFFAOYSA-N
MW155.58 g/mol
LogP2.01
Rot. Bonds

About 2-chloro-2,3-dihydro-1,3-benzoxazole

2-chloro-2,3-dihydro-1,3-benzoxazole (PubChem CID 15123390) has the molecular formula C7H6ClNO and a molecular weight of 155.58 g/mol. Its IUPAC name is 2-chloro-2,3-dihydro-1,3-benzoxazole.

Molecular Properties

Compound Name2-chloro-2,3-dihydro-1,3-benzoxazole
PubChem CID15123390
Molecular FormulaC7H6ClNO
Molecular Weight155.58 g/mol
Exact Mass155.01
IUPAC Name2-chloro-2,3-dihydro-1,3-benzoxazole
SMILESClC1Nc2ccccc2O1
InChIInChI=1S/C7H6ClNO/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4,7,9H
InChIKeyWRCRUQYZKDCSJM-UHFFFAOYSA-N
XLogP2.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.58
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2,3-dihydro-1,3-benzoxazole?
The IUPAC name of 2-chloro-2,3-dihydro-1,3-benzoxazole (CID 15123390) is 2-chloro-2,3-dihydro-1,3-benzoxazole.
What is the SMILES notation for 2-chloro-2,3-dihydro-1,3-benzoxazole?
The canonical SMILES for 2-chloro-2,3-dihydro-1,3-benzoxazole is ClC1Nc2ccccc2O1.
What is the InChIKey of 2-chloro-2,3-dihydro-1,3-benzoxazole?
The InChIKey is WRCRUQYZKDCSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4,7,9H.
What are the key properties of 2-chloro-2,3-dihydro-1,3-benzoxazole?
2-chloro-2,3-dihydro-1,3-benzoxazole has a molecular weight of 155.58 g/mol, XLogP of 2.01, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2,3-dihydro-1,3-benzoxazole is sourced from PubChem (CID 15123390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).