6-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-3H-1,3-benzoxazol-2-one

C16H18ClNO2 — CID 63432889

IUPAC6-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C(Cl)CC3CC4CCC3C4)cc2o1
InChIInChI=1S/C16H18ClNO2/c17-13(7-12-6-9-1-2-10(12)5-9)11-3-4-14-15(8-11)20-16(19)18-14/h3-4,8-10,12-13H,1-2,5-7H2,(H,18,19)
InChIKeyNVJGXNNAQVNKPQ-UHFFFAOYSA-N
MW291.78 g/mol
LogP4.23
Rot. Bonds3

About 6-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-3H-1,3-benzoxazol-2-one

6-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-3H-1,3-benzoxazol-2-one (PubChem CID 63432889) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 6-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-3H-1,3-benzoxazol-2-one
PubChem CID63432889
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name6-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C(Cl)CC3CC4CCC3C4)cc2o1
InChIInChI=1S/C16H18ClNO2/c17-13(7-12-6-9-1-2-10(12)5-9)11-3-4-14-15(8-11)20-16(19)18-14/h3-4,8-10,12-13H,1-2,5-7H2,(H,18,19)
InChIKeyNVJGXNNAQVNKPQ-UHFFFAOYSA-N
XLogP4.23
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-3H-1,3-benzoxazol-2-one
CID 43340126
6-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-3,4-dihydro-1H-quinolin-2-one
CID 63433461
6-(1-chloro-3-methylbutyl)-3H-1,3-benzoxazol-2-one
CID 61086442
6-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-1,2,3,4-tetrahydronaphthalene
CID 63431178
6-[chloro-(2-methylcyclopentyl)methyl]-3H-1,3-benzoxazol-2-one
CID 107182047
6-(1-chlorodecyl)-3H-1,3-benzoxazol-2-one
CID 65426013
2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63428698
6-(1-bromo-2,2-dicyclopropylethyl)-3H-1,3-benzoxazol-2-one
CID 112745106
6-[1-chloro-2-(4-methylphenyl)ethyl]-3H-1,3-benzoxazol-2-one
CID 61084211
6-[chloro(oxan-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 63015275
6-[1-chloro-2-[2-hydroxyethyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 82214973
6-[chloro-(3,5-dichlorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61086643

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-3H-1,3-benzoxazol-2-one (CID 63432889) is 6-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(C(Cl)CC3CC4CCC3C4)cc2o1.
What is the InChIKey of 6-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is NVJGXNNAQVNKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c17-13(7-12-6-9-1-2-10(12)5-9)11-3-4-14-15(8-11)20-16(19)18-14/h3-4,8-10,12-13H,1-2,5-7H2,(H,18,19).
What are the key properties of 6-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-3H-1,3-benzoxazol-2-one?
6-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 291.78 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 63432889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).