5-bromo-3H-1,3-benzoxazol-2-one;tert-butyl N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]carbamate;5-[(chloroamino)methyl]-3H-1,3-benzoxazol-2-one;2-oxo-3H-1,3-benzoxazole-5-carbonitrile

C36H31BrClN7O10 — CID 157453956

About 5-bromo-3H-1,3-benzoxazol-2-one;tert-butyl N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]carbamate;5-[(chloroamino)methyl]-3H-1,3-benzoxazol-2-one;2-oxo-3H-1,3-benzoxazole-5-carbonitrile

5-bromo-3H-1,3-benzoxazol-2-one;tert-butyl N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]carbamate;5-[(chloroamino)methyl]-3H-1,3-benzoxazol-2-one;2-oxo-3H-1,3-benzoxazole-5-carbonitrile (PubChem CID 157453956) has the molecular formula C36H31BrClN7O10 and a molecular weight of 837.04 g/mol. Its IUPAC name is 5-bromo-3H-1,3-benzoxazol-2-one;tert-butyl N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]carbamate;5-[(chloroamino)methyl]-3H-1,3-benzoxazol-2-one;2-oxo-3H-1,3-benzoxazole-5-carbonitrile.

Molecular Properties

• Compound Name: 5-bromo-3H-1,3-benzoxazol-2-one;tert-butyl N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]carbamate;5-[(chloroamino)methyl]-3H-1,3-benzoxazol-2-one;2-oxo-3H-1,3-benzoxazole-5-carbonitrile
• PubChem CID: 157453956
• Molecular Formula: C36H31BrClN7O10
• Molecular Weight: 837.04 g/mol
• Exact Mass: 835.10
• IUPAC Name: 5-bromo-3H-1,3-benzoxazol-2-one;tert-butyl N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]carbamate;5-[(chloroamino)methyl]-3H-1,3-benzoxazol-2-one;2-oxo-3H-1,3-benzoxazole-5-carbonitrile
• SMILES: CC(C)(C)OC(=O)NCc1ccc2oc(=O)[nH]c2c1.N#Cc1ccc2oc(=O)[nH]c2c1.O=c1[nH]c2cc(Br)ccc2o1.O=c1[nH]c2cc(CNCl)ccc2o1
• InChI: InChI=1S/C13H16N2O4.C8H7ClN2O2.C8H4N2O2.C7H4BrNO2/c1-13(2,3)19-11(16)14-7-8-4-5-10-9(6-8)15-12(17)18-10;9-10-4-5-1-2-7-6(3-5)11-8(12)13-7;9-4-5-1-2-7-6(3-5)10-8(11)12-7;8-4-1-2-6-5(3-4)9-7(10)11-6/h4-6H,7H2,1-3H3,(H,14,16)(H,15,17);1-3,10H,4H2,(H,11,12);1-3H,(H,10,11);1-3H,(H,9,10)
• InChIKey: BTCZDUCSALKLGY-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 258.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	837.04
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3H-1,3-benzoxazol-2-one;tert-butyl N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]carbamate;5-[(chloroamino)methyl]-3H-1,3-benzoxazol-2-one;2-oxo-3H-1,3-benzoxazole-5-carbonitrile?

The IUPAC name of 5-bromo-3H-1,3-benzoxazol-2-one;tert-butyl N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]carbamate;5-[(chloroamino)methyl]-3H-1,3-benzoxazol-2-one;2-oxo-3H-1,3-benzoxazole-5-carbonitrile (CID 157453956) is 5-bromo-3H-1,3-benzoxazol-2-one;tert-butyl N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]carbamate;5-[(chloroamino)methyl]-3H-1,3-benzoxazol-2-one;2-oxo-3H-1,3-benzoxazole-5-carbonitrile.

What is the SMILES notation for 5-bromo-3H-1,3-benzoxazol-2-one;tert-butyl N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]carbamate;5-[(chloroamino)methyl]-3H-1,3-benzoxazol-2-one;2-oxo-3H-1,3-benzoxazole-5-carbonitrile?

The canonical SMILES for 5-bromo-3H-1,3-benzoxazol-2-one;tert-butyl N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]carbamate;5-[(chloroamino)methyl]-3H-1,3-benzoxazol-2-one;2-oxo-3H-1,3-benzoxazole-5-carbonitrile is CC(C)(C)OC(=O)NCc1ccc2oc(=O)[nH]c2c1.N#Cc1ccc2oc(=O)[nH]c2c1.O=c1[nH]c2cc(Br)ccc2o1.O=c1[nH]c2cc(CNCl)ccc2o1.

What is the InChIKey of 5-bromo-3H-1,3-benzoxazol-2-one;tert-butyl N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]carbamate;5-[(chloroamino)methyl]-3H-1,3-benzoxazol-2-one;2-oxo-3H-1,3-benzoxazole-5-carbonitrile?

The InChIKey is BTCZDUCSALKLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4.C8H7ClN2O2.C8H4N2O2.C7H4BrNO2/c1-13(2,3)19-11(16)14-7-8-4-5-10-9(6-8)15-12(17)18-10;9-10-4-5-1-2-7-6(3-5)11-8(12)13-7;9-4-5-1-2-7-6(3-5)10-8(11)12-7;8-4-1-2-6-5(3-4)9-7(10)11-6/h4-6H,7H2,1-3H3,(H,14,16)(H,15,17);1-3,10H,4H2,(H,11,12);1-3H,(H,10,11);1-3H,(H,9,10).

What are the key properties of 5-bromo-3H-1,3-benzoxazol-2-one;tert-butyl N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]carbamate;5-[(chloroamino)methyl]-3H-1,3-benzoxazol-2-one;2-oxo-3H-1,3-benzoxazole-5-carbonitrile?

5-bromo-3H-1,3-benzoxazol-2-one;tert-butyl N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]carbamate;5-[(chloroamino)methyl]-3H-1,3-benzoxazol-2-one;2-oxo-3H-1,3-benzoxazole-5-carbonitrile has a molecular weight of 837.04 g/mol, XLogP of 6.39, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3H-1,3-benzoxazol-2-one;tert-butyl N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]carbamate;5-[(chloroamino)methyl]-3H-1,3-benzoxazol-2-one;2-oxo-3H-1,3-benzoxazole-5-carbonitrile is sourced from PubChem (CID 157453956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).