4-chloro-3H-1,3-benzoxazol-2-one

C7H4ClNO2 — CID 3626592

IUPAC4-chloro-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2c(Cl)cccc2o1
InChIInChI=1S/C7H4ClNO2/c8-4-2-1-3-5-6(4)9-7(10)11-5/h1-3H,(H,9,10)
InChIKeyCIKGNTMCJKDTAN-UHFFFAOYSA-N
MW169.57 g/mol
LogP1.77
Rot. Bonds

About 4-chloro-3H-1,3-benzoxazol-2-one

4-chloro-3H-1,3-benzoxazol-2-one (PubChem CID 3626592) has the molecular formula C7H4ClNO2 and a molecular weight of 169.57 g/mol. Its IUPAC name is 4-chloro-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name4-chloro-3H-1,3-benzoxazol-2-one
PubChem CID3626592
Molecular FormulaC7H4ClNO2
Molecular Weight169.57 g/mol
Exact Mass168.99
IUPAC Name4-chloro-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2c(Cl)cccc2o1
InChIInChI=1S/C7H4ClNO2/c8-4-2-1-3-5-6(4)9-7(10)11-5/h1-3H,(H,9,10)
InChIKeyCIKGNTMCJKDTAN-UHFFFAOYSA-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 ≤ 500169.57
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3H-1,3-benzoxazol-2-one?
The IUPAC name of 4-chloro-3H-1,3-benzoxazol-2-one (CID 3626592) is 4-chloro-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 4-chloro-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 4-chloro-3H-1,3-benzoxazol-2-one is O=c1[nH]c2c(Cl)cccc2o1.
What is the InChIKey of 4-chloro-3H-1,3-benzoxazol-2-one?
The InChIKey is CIKGNTMCJKDTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNO2/c8-4-2-1-3-5-6(4)9-7(10)11-5/h1-3H,(H,9,10).
What are the key properties of 4-chloro-3H-1,3-benzoxazol-2-one?
4-chloro-3H-1,3-benzoxazol-2-one has a molecular weight of 169.57 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 4-chloro-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 3626592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).