5-[2-chloroethyl(methyl)amino]-3H-1,3-benzoxazol-2-one

C10H11ClN2O2 — CID 115214763

IUPAC5-[2-chloroethyl(methyl)amino]-3H-1,3-benzoxazol-2-one
SMILESCN(CCCl)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C10H11ClN2O2/c1-13(5-4-11)7-2-3-9-8(6-7)12-10(14)15-9/h2-3,6H,4-5H2,1H3,(H,12,14)
InChIKeyHKOVGJBQEHPLNG-UHFFFAOYSA-N
MW226.66 g/mol
LogP1.80
Rot. Bonds3

About 5-[2-chloroethyl(methyl)amino]-3H-1,3-benzoxazol-2-one

5-[2-chloroethyl(methyl)amino]-3H-1,3-benzoxazol-2-one (PubChem CID 115214763) has the molecular formula C10H11ClN2O2 and a molecular weight of 226.66 g/mol. Its IUPAC name is 5-[2-chloroethyl(methyl)amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[2-chloroethyl(methyl)amino]-3H-1,3-benzoxazol-2-one
PubChem CID115214763
Molecular FormulaC10H11ClN2O2
Molecular Weight226.66 g/mol
Exact Mass226.05
IUPAC Name5-[2-chloroethyl(methyl)amino]-3H-1,3-benzoxazol-2-one
SMILESCN(CCCl)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C10H11ClN2O2/c1-13(5-4-11)7-2-3-9-8(6-7)12-10(14)15-9/h2-3,6H,4-5H2,1H3,(H,12,14)
InChIKeyHKOVGJBQEHPLNG-UHFFFAOYSA-N
XLogP1.80
TPSA49.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-aminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one
CID 115196445
methyl 2-[methyl-(2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetate
CID 115232824
5-[2,3-diaminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one
CID 115119595
ethyl 2-[methyl-(2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetate
CID 115257335
methyl-(2-oxo-3H-1,3-benzoxazol-5-yl)cyanamide
CID 117043254
N-methyl-3-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide
CID 115176328
5-[(3-amino-1,2-oxazol-5-yl)methyl-methylamino]-3H-1,3-benzoxazol-2-one
CID 117038920
5-[amino(dimethylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 116909138
6-[methyl(propan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 117043939
6-[2-(cyclopropylamino)ethyl-methylamino]-3H-1,3-benzoxazol-2-one
CID 115206901
6-[methyl(3-phenylpropyl)amino]-3H-1,3-benzoxazol-2-one;hydrochloride
CID 14500459
5-(2-chloroethylamino)-3H-1,3-benzoxazol-2-one
CID 115214645

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloroethyl(methyl)amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[2-chloroethyl(methyl)amino]-3H-1,3-benzoxazol-2-one (CID 115214763) is 5-[2-chloroethyl(methyl)amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[2-chloroethyl(methyl)amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[2-chloroethyl(methyl)amino]-3H-1,3-benzoxazol-2-one is CN(CCCl)c1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[2-chloroethyl(methyl)amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is HKOVGJBQEHPLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O2/c1-13(5-4-11)7-2-3-9-8(6-7)12-10(14)15-9/h2-3,6H,4-5H2,1H3,(H,12,14).
What are the key properties of 5-[2-chloroethyl(methyl)amino]-3H-1,3-benzoxazol-2-one?
5-[2-chloroethyl(methyl)amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 226.66 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloroethyl(methyl)amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115214763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).