6-(chloromethyl)-3H-1,3-benzoxazol-2-one

C8H6ClNO2 — CID 15422982

IUPAC6-(chloromethyl)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(CCl)cc2o1
InChIInChI=1S/C8H6ClNO2/c9-4-5-1-2-6-7(3-5)12-8(11)10-6/h1-3H,4H2,(H,10,11)
InChIKeyMYHPYPWWFFXQDY-UHFFFAOYSA-N
MW183.59 g/mol
LogP1.86
Rot. Bonds1

About 6-(chloromethyl)-3H-1,3-benzoxazol-2-one

6-(chloromethyl)-3H-1,3-benzoxazol-2-one (PubChem CID 15422982) has the molecular formula C8H6ClNO2 and a molecular weight of 183.59 g/mol. Its IUPAC name is 6-(chloromethyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(chloromethyl)-3H-1,3-benzoxazol-2-one
PubChem CID15422982
Molecular FormulaC8H6ClNO2
Molecular Weight183.59 g/mol
Exact Mass183.01
IUPAC Name6-(chloromethyl)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(CCl)cc2o1
InChIInChI=1S/C8H6ClNO2/c9-4-5-1-2-6-7(3-5)12-8(11)10-6/h1-3H,4H2,(H,10,11)
InChIKeyMYHPYPWWFFXQDY-UHFFFAOYSA-N
XLogP1.86
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.59
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(chloromethyl)-3H-1,3-benzoxazol-2-one (CID 15422982) is 6-(chloromethyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(chloromethyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(chloromethyl)-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(CCl)cc2o1.
What is the InChIKey of 6-(chloromethyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is MYHPYPWWFFXQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO2/c9-4-5-1-2-6-7(3-5)12-8(11)10-6/h1-3H,4H2,(H,10,11).
What are the key properties of 6-(chloromethyl)-3H-1,3-benzoxazol-2-one?
6-(chloromethyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 183.59 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 15422982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).