3-[(2-chloro-3-pyridinyl)methyl]-1,3-benzoxazol-2-one

C13H9ClN2O2 — CID 62470052

IUPAC3-[(2-chloro-3-pyridinyl)methyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1Cc1cccnc1Cl
InChIInChI=1S/C13H9ClN2O2/c14-12-9(4-3-7-15-12)8-16-10-5-1-2-6-11(10)18-13(16)17/h1-7H,8H2
InChIKeyCWKKXTQLBNPJLT-UHFFFAOYSA-N
MW260.68 g/mol
LogP2.69
Rot. Bonds2

About 3-[(2-chloro-3-pyridinyl)methyl]-1,3-benzoxazol-2-one

3-[(2-chloro-3-pyridinyl)methyl]-1,3-benzoxazol-2-one (PubChem CID 62470052) has the molecular formula C13H9ClN2O2 and a molecular weight of 260.68 g/mol. Its IUPAC name is 3-[(2-chloro-3-pyridinyl)methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(2-chloro-3-pyridinyl)methyl]-1,3-benzoxazol-2-one
PubChem CID62470052
Molecular FormulaC13H9ClN2O2
Molecular Weight260.68 g/mol
Exact Mass260.04
IUPAC Name3-[(2-chloro-3-pyridinyl)methyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1Cc1cccnc1Cl
InChIInChI=1S/C13H9ClN2O2/c14-12-9(4-3-7-15-12)8-16-10-5-1-2-6-11(10)18-13(16)17/h1-7H,8H2
InChIKeyCWKKXTQLBNPJLT-UHFFFAOYSA-N
XLogP2.69
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[(2-amino-4-chlorophenyl)methyl]-1,3-benzoxazol-2-one
CID 62100918
3-[(6-chloropyridazin-3-yl)methyl]-1,3-benzoxazol-2-one
CID 104513870
3-[(pyridin-2-ylamino)methyl]-1,3-benzoxazol-2-one
CID 4093318
3-(pyridin-2-ylmethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 75509161
1-[(2-chloro-3-pyridinyl)methyl]-2-methylbenzimidazole
CID 62470224
6-chloro-3-[(6-fluoroquinolin-8-yl)methyl]-1,3-benzoxazol-2-one
CID 38830894
3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,3-benzoxazol-2-one
CID 80664476
3-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-1,3-benzoxazol-2-one
CID 62188650
3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-benzoxazol-2-one
CID 18870532
3-[(2-amino-5-nitrophenyl)methyl]-1,3-benzoxazol-2-one
CID 62208000
3-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,3-benzoxazol-2-one
CID 17451250
5-[(2-oxo-1,3-benzoxazol-3-yl)methyl]furan-2-carbaldehyde
CID 113372347

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3-pyridinyl)methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(2-chloro-3-pyridinyl)methyl]-1,3-benzoxazol-2-one (CID 62470052) is 3-[(2-chloro-3-pyridinyl)methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(2-chloro-3-pyridinyl)methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(2-chloro-3-pyridinyl)methyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1Cc1cccnc1Cl.
What is the InChIKey of 3-[(2-chloro-3-pyridinyl)methyl]-1,3-benzoxazol-2-one?
The InChIKey is CWKKXTQLBNPJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O2/c14-12-9(4-3-7-15-12)8-16-10-5-1-2-6-11(10)18-13(16)17/h1-7H,8H2.
What are the key properties of 3-[(2-chloro-3-pyridinyl)methyl]-1,3-benzoxazol-2-one?
3-[(2-chloro-3-pyridinyl)methyl]-1,3-benzoxazol-2-one has a molecular weight of 260.68 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3-pyridinyl)methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 62470052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).