2-bromo-6-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-nitrophenol

C24H20BrN3O4 — CID 137129387

About 2-bromo-6-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-nitrophenol

2-bromo-6-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-nitrophenol (PubChem CID 137129387) has the molecular formula C24H20BrN3O4 and a molecular weight of 494.35 g/mol. Its IUPAC name is 2-bromo-6-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-nitrophenol.

Molecular Properties

• Compound Name: 2-bromo-6-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-nitrophenol
• PubChem CID: 137129387
• Molecular Formula: C24H20BrN3O4
• Molecular Weight: 494.35 g/mol
• Exact Mass: 493.06
• IUPAC Name: 2-bromo-6-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-nitrophenol
• SMILES: CC[C@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4O)c3)nc2c1
• InChI: InChI=1S/C24H20BrN3O4/c1-3-14(2)15-7-8-22-21(11-15)27-24(32-22)16-5-4-6-18(9-16)26-13-17-10-19(28(30)31)12-20(25)23(17)29/h4-14,29H,3H2,1-2H3/b26-13+/t14-/m0/s1
• InChIKey: OMWDGBHPFKMFMF-JUCPORTRSA-N
• XLogP: 7.14
• TPSA: 101.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.35
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-nitrophenol?

The IUPAC name of 2-bromo-6-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-nitrophenol (CID 137129387) is 2-bromo-6-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-nitrophenol.

What is the SMILES notation for 2-bromo-6-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-nitrophenol?

The canonical SMILES for 2-bromo-6-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-nitrophenol is CC[C@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4O)c3)nc2c1.

What is the InChIKey of 2-bromo-6-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-nitrophenol?

The InChIKey is OMWDGBHPFKMFMF-JUCPORTRSA-N. The full InChI is InChI=1S/C24H20BrN3O4/c1-3-14(2)15-7-8-22-21(11-15)27-24(32-22)16-5-4-6-18(9-16)26-13-17-10-19(28(30)31)12-20(25)23(17)29/h4-14,29H,3H2,1-2H3/b26-13+/t14-/m0/s1.

What are the key properties of 2-bromo-6-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-nitrophenol?

2-bromo-6-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-nitrophenol has a molecular weight of 494.35 g/mol, XLogP of 7.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-6-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-nitrophenol is sourced from PubChem (CID 137129387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).