5-chloro-3H-1,3-benzoxazol-2-(18O)one

C7H4ClNO2 — CID 71309531

IUPAC5-chloro-3H-1,3-benzoxazol-2-(18O)one
SMILES[18O]=[13c]1[15nH]c2cc(Cl)ccc2o1
InChIInChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)/i7+1,9+1,10+2
InChIKeyTZFWDZFKRBELIQ-RNBARAGGSA-N
MW173.55 g/mol
LogP1.77
Rot. Bonds

About 5-chloro-3H-1,3-benzoxazol-2-(18O)one

5-chloro-3H-1,3-benzoxazol-2-(18O)one (PubChem CID 71309531) has the molecular formula C7H4ClNO2 and a molecular weight of 173.55 g/mol. Its IUPAC name is 5-chloro-3H-1,3-benzoxazol-2-(18O)one.

Molecular Properties

Compound Name5-chloro-3H-1,3-benzoxazol-2-(18O)one
PubChem CID71309531
Molecular FormulaC7H4ClNO2
Molecular Weight173.55 g/mol
Exact Mass173.00
IUPAC Name5-chloro-3H-1,3-benzoxazol-2-(18O)one
SMILES[18O]=[13c]1[15nH]c2cc(Cl)ccc2o1
InChIInChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)/i7+1,9+1,10+2
InChIKeyTZFWDZFKRBELIQ-RNBARAGGSA-N
XLogP1.77
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.55
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3H-1,3-benzoxazol-2-(18O)one?
The IUPAC name of 5-chloro-3H-1,3-benzoxazol-2-(18O)one (CID 71309531) is 5-chloro-3H-1,3-benzoxazol-2-(18O)one.
What is the SMILES notation for 5-chloro-3H-1,3-benzoxazol-2-(18O)one?
The canonical SMILES for 5-chloro-3H-1,3-benzoxazol-2-(18O)one is [18O]=[13c]1[15nH]c2cc(Cl)ccc2o1.
What is the InChIKey of 5-chloro-3H-1,3-benzoxazol-2-(18O)one?
The InChIKey is TZFWDZFKRBELIQ-RNBARAGGSA-N. The full InChI is InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)/i7+1,9+1,10+2.
What are the key properties of 5-chloro-3H-1,3-benzoxazol-2-(18O)one?
5-chloro-3H-1,3-benzoxazol-2-(18O)one has a molecular weight of 173.55 g/mol, XLogP of 1.77, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3H-1,3-benzoxazol-2-(18O)one is sourced from PubChem (CID 71309531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).