6-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-3-ethyl-1,3-benzoxazol-2-one

C17H20ClNO2 — CID 63443953

IUPAC6-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-3-ethyl-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(C(Cl)C3CC4CCC3C4)ccc21
InChIInChI=1S/C17H20ClNO2/c1-2-19-14-6-5-12(9-15(14)21-17(19)20)16(18)13-8-10-3-4-11(13)7-10/h5-6,9-11,13,16H,2-4,7-8H2,1H3
InChIKeyUZWGCNIOMIQSQY-UHFFFAOYSA-N
MW305.81 g/mol
LogP4.33
Rot. Bonds3

About 6-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-3-ethyl-1,3-benzoxazol-2-one

6-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-3-ethyl-1,3-benzoxazol-2-one (PubChem CID 63443953) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is 6-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-3-ethyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-3-ethyl-1,3-benzoxazol-2-one
PubChem CID63443953
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC Name6-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-3-ethyl-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(C(Cl)C3CC4CCC3C4)ccc21
InChIInChI=1S/C17H20ClNO2/c1-2-19-14-6-5-12(9-15(14)21-17(19)20)16(18)13-8-10-3-4-11(13)7-10/h5-6,9-11,13,16H,2-4,7-8H2,1H3
InChIKeyUZWGCNIOMIQSQY-UHFFFAOYSA-N
XLogP4.33
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 54.33
H-Bond Donors ≤ 50
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-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-3-ethyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-3-ethyl-1,3-benzoxazol-2-one (CID 63443953) is 6-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-3-ethyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-3-ethyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-3-ethyl-1,3-benzoxazol-2-one is CCn1c(=O)oc2cc(C(Cl)C3CC4CCC3C4)ccc21.
What is the InChIKey of 6-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-3-ethyl-1,3-benzoxazol-2-one?
The InChIKey is UZWGCNIOMIQSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-2-19-14-6-5-12(9-15(14)21-17(19)20)16(18)13-8-10-3-4-11(13)7-10/h5-6,9-11,13,16H,2-4,7-8H2,1H3.
What are the key properties of 6-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-3-ethyl-1,3-benzoxazol-2-one?
6-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-3-ethyl-1,3-benzoxazol-2-one has a molecular weight of 305.81 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-3-ethyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 63443953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).