6-[2-chloro-1-(methylamino)ethyl]-3H-1,3-benzoxazol-2-one

C10H11ClN2O2 — CID 116952665

IUPAC6-[2-chloro-1-(methylamino)ethyl]-3H-1,3-benzoxazol-2-one
SMILESCNC(CCl)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C10H11ClN2O2/c1-12-8(5-11)6-2-3-7-9(4-6)15-10(14)13-7/h2-4,8,12H,5H2,1H3,(H,13,14)
InChIKeyBGSFHDFVZNICHX-UHFFFAOYSA-N
MW226.66 g/mol
LogP1.62
Rot. Bonds3

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

6-[2-chloro-1-(methylamino)ethyl]-3H-1,3-benzoxazol-2-one (PubChem CID 116952665) has the molecular formula C10H11ClN2O2 and a molecular weight of 226.66 g/mol. Its IUPAC name is 6-[2-chloro-1-(methylamino)ethyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-chloro-1-(methylamino)ethyl]-3H-1,3-benzoxazol-2-one
PubChem CID116952665
Molecular FormulaC10H11ClN2O2
Molecular Weight226.66 g/mol
Exact Mass226.05
IUPAC Name6-[2-chloro-1-(methylamino)ethyl]-3H-1,3-benzoxazol-2-one
SMILESCNC(CCl)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C10H11ClN2O2/c1-12-8(5-11)6-2-3-7-9(4-6)15-10(14)13-7/h2-4,8,12H,5H2,1H3,(H,13,14)
InChIKeyBGSFHDFVZNICHX-UHFFFAOYSA-N
XLogP1.62
TPSA58.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[1-(methylamino)-2-methylsulfanylethyl]-3H-1,3-benzoxazol-2-one
CID 116830424
3-(methylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile
CID 116955187
6-[3-amino-2,2-dimethyl-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one
CID 116949062
2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanoic acid
CID 116959728
6-(1-chloro-3-methylbutyl)-3H-1,3-benzoxazol-2-one
CID 61086442
6-[(3,5-difluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 43486093
5-[3-hydroxy-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one
CID 116952874
6-[furan-2-yl(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 43486043
6-[(3-methoxyphenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 43486103
6-[1-amino-2-methyl-2-(methylamino)propyl]-3H-1,3-benzoxazol-2-one
CID 116938938
6-[1-(ethylamino)-3,4,4-trimethylpentyl]-3H-1,3-benzoxazol-2-one
CID 63832546
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 43139983

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-1-(methylamino)ethyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-chloro-1-(methylamino)ethyl]-3H-1,3-benzoxazol-2-one (CID 116952665) is 6-[2-chloro-1-(methylamino)ethyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-chloro-1-(methylamino)ethyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-chloro-1-(methylamino)ethyl]-3H-1,3-benzoxazol-2-one is CNC(CCl)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[2-chloro-1-(methylamino)ethyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is BGSFHDFVZNICHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O2/c1-12-8(5-11)6-2-3-7-9(4-6)15-10(14)13-7/h2-4,8,12H,5H2,1H3,(H,13,14).
What are the key properties of 6-[2-chloro-1-(methylamino)ethyl]-3H-1,3-benzoxazol-2-one?
6-[2-chloro-1-(methylamino)ethyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 226.66 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-1-(methylamino)ethyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116952665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).