[1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid

C21H16BrN3O3 — CID 66848047

About [1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid

[1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid (PubChem CID 66848047) has the molecular formula C21H16BrN3O3 and a molecular weight of 438.28 g/mol. Its IUPAC name is [1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid.

Molecular Properties

• Compound Name: [1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid
• PubChem CID: 66848047
• Molecular Formula: C21H16BrN3O3
• Molecular Weight: 438.28 g/mol
• Exact Mass: 437.04
• IUPAC Name: [1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid
• SMILES: O=C(O)NC(Cc1ccccn1)c1ccccc1-c1noc2cc(Br)ccc12
• InChI: InChI=1S/C21H16BrN3O3/c22-13-8-9-17-19(11-13)28-25-20(17)16-7-2-1-6-15(16)18(24-21(26)27)12-14-5-3-4-10-23-14/h1-11,18,24H,12H2,(H,26,27)
• InChIKey: NKBAJEYOMBNKON-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 88.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.28
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid?

The IUPAC name of [1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid (CID 66848047) is [1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid.

What is the SMILES notation for [1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid?

The canonical SMILES for [1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid is O=C(O)NC(Cc1ccccn1)c1ccccc1-c1noc2cc(Br)ccc12.

What is the InChIKey of [1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid?

The InChIKey is NKBAJEYOMBNKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O3/c22-13-8-9-17-19(11-13)28-25-20(17)16-7-2-1-6-15(16)18(24-21(26)27)12-14-5-3-4-10-23-14/h1-11,18,24H,12H2,(H,26,27).

What are the key properties of [1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid?

[1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid has a molecular weight of 438.28 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethyl]carbamic acid is sourced from PubChem (CID 66848047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).