5-[2-(bromomethylamino)ethyl]-3H-1,3-benzoxazol-2-one

C10H11BrN2O2 — CID 115262276

IUPAC5-[2-(bromomethylamino)ethyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(CCNCBr)ccc2o1
InChIInChI=1S/C10H11BrN2O2/c11-6-12-4-3-7-1-2-9-8(5-7)13-10(14)15-9/h1-2,5,12H,3-4,6H2,(H,13,14)
InChIKeyZCJZVSLBJJVLQN-UHFFFAOYSA-N
MW271.11 g/mol
LogP1.61
Rot. Bonds4

About 5-[2-(bromomethylamino)ethyl]-3H-1,3-benzoxazol-2-one

5-[2-(bromomethylamino)ethyl]-3H-1,3-benzoxazol-2-one (PubChem CID 115262276) has the molecular formula C10H11BrN2O2 and a molecular weight of 271.11 g/mol. Its IUPAC name is 5-[2-(bromomethylamino)ethyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[2-(bromomethylamino)ethyl]-3H-1,3-benzoxazol-2-one
PubChem CID115262276
Molecular FormulaC10H11BrN2O2
Molecular Weight271.11 g/mol
Exact Mass270.00
IUPAC Name5-[2-(bromomethylamino)ethyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(CCNCBr)ccc2o1
InChIInChI=1S/C10H11BrN2O2/c11-6-12-4-3-7-1-2-9-8(5-7)13-10(14)15-9/h1-2,5,12H,3-4,6H2,(H,13,14)
InChIKeyZCJZVSLBJJVLQN-UHFFFAOYSA-N
XLogP1.61
TPSA58.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 5-[2-(bromomethylamino)ethyl]-3H-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-(4-oxopentylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115236711
5-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115243683
N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]cyclopropanecarboxamide
CID 110665279
5-bromo-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]furan-2-carboxamide
CID 110665271
N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propane-1-sulfonamide
CID 110665364
2-(ethylamino)-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]acetamide
CID 115158063
N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]cyclopentanecarboxamide
CID 110665286
5-[(2-aminoethylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 115195344
6-[2-(2-aminoethylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115195471
5-[2-[(4-amino-2-methylbutan-2-yl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115134962
3-chloro-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide
CID 115162652
5-[(sulfanylmethylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 115227979

Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethylamino)ethyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[2-(bromomethylamino)ethyl]-3H-1,3-benzoxazol-2-one (CID 115262276) is 5-[2-(bromomethylamino)ethyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[2-(bromomethylamino)ethyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[2-(bromomethylamino)ethyl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(CCNCBr)ccc2o1.
What is the InChIKey of 5-[2-(bromomethylamino)ethyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is ZCJZVSLBJJVLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O2/c11-6-12-4-3-7-1-2-9-8(5-7)13-10(14)15-9/h1-2,5,12H,3-4,6H2,(H,13,14).
What are the key properties of 5-[2-(bromomethylamino)ethyl]-3H-1,3-benzoxazol-2-one?
5-[2-(bromomethylamino)ethyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 271.11 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethylamino)ethyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115262276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).