6-[1-chloro-2-[2-hydroxyethyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one

C12H15ClN2O3 — CID 82214973

IUPAC6-[1-chloro-2-[2-hydroxyethyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
SMILESCN(CCO)CC(Cl)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H15ClN2O3/c1-15(4-5-16)7-9(13)8-2-3-10-11(6-8)18-12(17)14-10/h2-3,6,9,16H,4-5,7H2,1H3,(H,14,17)
InChIKeyRKDIKTLBDCLHDW-UHFFFAOYSA-N
MW270.72 g/mol
LogP1.33
Rot. Bonds5

About 6-[1-chloro-2-[2-hydroxyethyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one

6-[1-chloro-2-[2-hydroxyethyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one (PubChem CID 82214973) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 6-[1-chloro-2-[2-hydroxyethyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[1-chloro-2-[2-hydroxyethyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
PubChem CID82214973
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name6-[1-chloro-2-[2-hydroxyethyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
SMILESCN(CCO)CC(Cl)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H15ClN2O3/c1-15(4-5-16)7-9(13)8-2-3-10-11(6-8)18-12(17)14-10/h2-3,6,9,16H,4-5,7H2,1H3,(H,14,17)
InChIKeyRKDIKTLBDCLHDW-UHFFFAOYSA-N
XLogP1.33
TPSA69.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[butyl(methyl)amino]-1-chloroethyl]-3H-1,3-benzoxazol-2-one
CID 82214976
2-[[2-chloro-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]-methylamino]acetic acid
CID 82214972
6-(1-chloro-3-methylbutyl)-3H-1,3-benzoxazol-2-one
CID 61086442
6-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115216444
6-(1-chlorodecyl)-3H-1,3-benzoxazol-2-one
CID 65426013
6-[1-chloro-2-(4-methylphenyl)ethyl]-3H-1,3-benzoxazol-2-one
CID 61084211
6-[2-chloro-1-(methylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 116952665
6-[2,3-dihydroxypropyl(methyl)amino]-3H-1,3-benzoxazol-2-one
CID 115122051
6-[chloro-(3,5-dichlorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61086643
6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one
CID 116859829
6-[methyl(propan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 117043939
6-(1-hydroxybutyl)-3H-1,3-benzoxazol-2-one
CID 61089511

Frequently Asked Questions

What is the IUPAC name of 6-[1-chloro-2-[2-hydroxyethyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[1-chloro-2-[2-hydroxyethyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one (CID 82214973) is 6-[1-chloro-2-[2-hydroxyethyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[1-chloro-2-[2-hydroxyethyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[1-chloro-2-[2-hydroxyethyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one is CN(CCO)CC(Cl)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[1-chloro-2-[2-hydroxyethyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is RKDIKTLBDCLHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-15(4-5-16)7-9(13)8-2-3-10-11(6-8)18-12(17)14-10/h2-3,6,9,16H,4-5,7H2,1H3,(H,14,17).
What are the key properties of 6-[1-chloro-2-[2-hydroxyethyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one?
6-[1-chloro-2-[2-hydroxyethyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 270.72 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-chloro-2-[2-hydroxyethyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 82214973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).