5-(2-chloroethylamino)-3H-1,3-benzoxazol-2-one

C9H9ClN2O2 — CID 115214645

IUPAC5-(2-chloroethylamino)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(NCCCl)ccc2o1
InChIInChI=1S/C9H9ClN2O2/c10-3-4-11-6-1-2-8-7(5-6)12-9(13)14-8/h1-2,5,11H,3-4H2,(H,12,13)
InChIKeyZNHYLEIWMPTVGZ-UHFFFAOYSA-N
MW212.64 g/mol
LogP1.77
Rot. Bonds3

About 5-(2-chloroethylamino)-3H-1,3-benzoxazol-2-one

5-(2-chloroethylamino)-3H-1,3-benzoxazol-2-one (PubChem CID 115214645) has the molecular formula C9H9ClN2O2 and a molecular weight of 212.64 g/mol. Its IUPAC name is 5-(2-chloroethylamino)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(2-chloroethylamino)-3H-1,3-benzoxazol-2-one
PubChem CID115214645
Molecular FormulaC9H9ClN2O2
Molecular Weight212.64 g/mol
Exact Mass212.04
IUPAC Name5-(2-chloroethylamino)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(NCCCl)ccc2o1
InChIInChI=1S/C9H9ClN2O2/c10-3-4-11-6-1-2-8-7(5-6)12-9(13)14-8/h1-2,5,11H,3-4H2,(H,12,13)
InChIKeyZNHYLEIWMPTVGZ-UHFFFAOYSA-N
XLogP1.77
TPSA58.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 51.77
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

5-[(4-fluorophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 43741452
5-[(3,5-difluorophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 99793337
5-[(2-hydroxy-2-methylpropyl)amino]-3H-1,3-benzoxazol-2-one
CID 83822765
3-chloro-N-(2-oxo-3H-1,3-benzoxazol-5-yl)propane-1-sulfonamide
CID 54877723
5-[(2-amino-3-hydroxypropyl)amino]-3H-1,3-benzoxazol-2-one
CID 115120328
5-[(1-amino-2-methylpropan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 115131689
5-[(2,4,6-trimethylphenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 43741465
5-(furan-3-ylmethylamino)-3H-1,3-benzoxazol-2-one
CID 63204507
5-[(5-iodofuran-2-yl)methylamino]-3H-1,3-benzoxazol-2-one
CID 43790112
5-(piperidin-4-ylmethylamino)-3H-1,3-benzoxazol-2-one
CID 79707132
5-[(4-amino-2-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 115134489
5-[(2-bromo-5-chlorophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 66160922

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethylamino)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-(2-chloroethylamino)-3H-1,3-benzoxazol-2-one (CID 115214645) is 5-(2-chloroethylamino)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(2-chloroethylamino)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(2-chloroethylamino)-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(NCCCl)ccc2o1.
What is the InChIKey of 5-(2-chloroethylamino)-3H-1,3-benzoxazol-2-one?
The InChIKey is ZNHYLEIWMPTVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2/c10-3-4-11-6-1-2-8-7(5-6)12-9(13)14-8/h1-2,5,11H,3-4H2,(H,12,13).
What are the key properties of 5-(2-chloroethylamino)-3H-1,3-benzoxazol-2-one?
5-(2-chloroethylamino)-3H-1,3-benzoxazol-2-one has a molecular weight of 212.64 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethylamino)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115214645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).