6-[chloro(oxan-2-yl)methyl]-3H-1,3-benzoxazol-2-one

C13H14ClNO3 — CID 62214454

IUPAC6-[chloro(oxan-2-yl)methyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C(Cl)C3CCCCO3)cc2o1
InChIInChI=1S/C13H14ClNO3/c14-12(10-3-1-2-6-17-10)8-4-5-9-11(7-8)18-13(16)15-9/h4-5,7,10,12H,1-3,6H2,(H,15,16)
InChIKeyKSOBCKVVYNWIEL-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.97
Rot. Bonds2

About 6-[chloro(oxan-2-yl)methyl]-3H-1,3-benzoxazol-2-one

6-[chloro(oxan-2-yl)methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 62214454) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 6-[chloro(oxan-2-yl)methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[chloro(oxan-2-yl)methyl]-3H-1,3-benzoxazol-2-one
PubChem CID62214454
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name6-[chloro(oxan-2-yl)methyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C(Cl)C3CCCCO3)cc2o1
InChIInChI=1S/C13H14ClNO3/c14-12(10-3-1-2-6-17-10)8-4-5-9-11(7-8)18-13(16)15-9/h4-5,7,10,12H,1-3,6H2,(H,15,16)
InChIKeyKSOBCKVVYNWIEL-UHFFFAOYSA-N
XLogP2.97
TPSA55.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[chloro(oxan-2-yl)methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[chloro(oxan-2-yl)methyl]-3H-1,3-benzoxazol-2-one (CID 62214454) is 6-[chloro(oxan-2-yl)methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[chloro(oxan-2-yl)methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[chloro(oxan-2-yl)methyl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(C(Cl)C3CCCCO3)cc2o1.
What is the InChIKey of 6-[chloro(oxan-2-yl)methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is KSOBCKVVYNWIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c14-12(10-3-1-2-6-17-10)8-4-5-9-11(7-8)18-13(16)15-9/h4-5,7,10,12H,1-3,6H2,(H,15,16).
What are the key properties of 6-[chloro(oxan-2-yl)methyl]-3H-1,3-benzoxazol-2-one?
6-[chloro(oxan-2-yl)methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 267.71 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro(oxan-2-yl)methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 62214454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).