tert-butyl N-[1-(4-bromophenyl)cyclobutyl]carbamate;tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;3-nitro-6-phenylpyridin-2-amine

C52H57BrN8O8 — CID 159361291

About tert-butyl N-[1-(4-bromophenyl)cyclobutyl]carbamate;tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;3-nitro-6-phenylpyridin-2-amine

tert-butyl N-[1-(4-bromophenyl)cyclobutyl]carbamate;tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;3-nitro-6-phenylpyridin-2-amine (PubChem CID 159361291) has the molecular formula C52H57BrN8O8 and a molecular weight of 1001.98 g/mol. Its IUPAC name is tert-butyl N-[1-(4-bromophenyl)cyclobutyl]carbamate;tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;3-nitro-6-phenylpyridin-2-amine.

Molecular Properties

• Compound Name: tert-butyl N-[1-(4-bromophenyl)cyclobutyl]carbamate;tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;3-nitro-6-phenylpyridin-2-amine
• PubChem CID: 159361291
• Molecular Formula: C52H57BrN8O8
• Molecular Weight: 1001.98 g/mol
• Exact Mass: 1000.35
• IUPAC Name: tert-butyl N-[1-(4-bromophenyl)cyclobutyl]carbamate;tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;3-nitro-6-phenylpyridin-2-amine
• SMILES: CC(C)(C)OC(=O)NC1(c2ccc(Br)cc2)CCC1.CC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(-c4ccccc4)ccc3[N+](=O)[O-])cc2)CCC1.Nc1nc(-c2ccccc2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C26H28N4O4.C15H20BrNO2.C11H9N3O2/c1-25(2,3)34-24(31)29-26(16-7-17-26)19-10-12-20(13-11-19)27-23-22(30(32)33)15-14-21(28-23)18-8-5-4-6-9-18;1-14(2,3)19-13(18)17-15(9-4-10-15)11-5-7-12(16)8-6-11;12-11-10(14(15)16)7-6-9(13-11)8-4-2-1-3-5-8/h4-6,8-15H,7,16-17H2,1-3H3,(H,27,28)(H,29,31);5-8H,4,9-10H2,1-3H3,(H,17,18);1-7H,(H2,12,13)
• InChIKey: LIONEGIMAHJNAW-UHFFFAOYSA-N
• XLogP: 12.90
• TPSA: 226.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.98
LogP ≤ 5	12.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 tert-butyl N-[1-(4-bromophenyl)cyclobutyl]carbamate;tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;3-nitro-6-phenylpyridin-2-amine?

The IUPAC name of tert-butyl N-[1-(4-bromophenyl)cyclobutyl]carbamate;tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;3-nitro-6-phenylpyridin-2-amine (CID 159361291) is tert-butyl N-[1-(4-bromophenyl)cyclobutyl]carbamate;tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;3-nitro-6-phenylpyridin-2-amine.

What is the SMILES notation for tert-butyl N-[1-(4-bromophenyl)cyclobutyl]carbamate;tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;3-nitro-6-phenylpyridin-2-amine?

The canonical SMILES for tert-butyl N-[1-(4-bromophenyl)cyclobutyl]carbamate;tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;3-nitro-6-phenylpyridin-2-amine is CC(C)(C)OC(=O)NC1(c2ccc(Br)cc2)CCC1.CC(C)(C)OC(=O)NC1(c2ccc(Nc3nc(-c4ccccc4)ccc3[N+](=O)[O-])cc2)CCC1.Nc1nc(-c2ccccc2)ccc1[N+](=O)[O-].

What is the InChIKey of tert-butyl N-[1-(4-bromophenyl)cyclobutyl]carbamate;tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;3-nitro-6-phenylpyridin-2-amine?

The InChIKey is LIONEGIMAHJNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4.C15H20BrNO2.C11H9N3O2/c1-25(2,3)34-24(31)29-26(16-7-17-26)19-10-12-20(13-11-19)27-23-22(30(32)33)15-14-21(28-23)18-8-5-4-6-9-18;1-14(2,3)19-13(18)17-15(9-4-10-15)11-5-7-12(16)8-6-11;12-11-10(14(15)16)7-6-9(13-11)8-4-2-1-3-5-8/h4-6,8-15H,7,16-17H2,1-3H3,(H,27,28)(H,29,31);5-8H,4,9-10H2,1-3H3,(H,17,18);1-7H,(H2,12,13).

What are the key properties of tert-butyl N-[1-(4-bromophenyl)cyclobutyl]carbamate;tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;3-nitro-6-phenylpyridin-2-amine?

tert-butyl N-[1-(4-bromophenyl)cyclobutyl]carbamate;tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;3-nitro-6-phenylpyridin-2-amine has a molecular weight of 1001.98 g/mol, XLogP of 12.90, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-(4-bromophenyl)cyclobutyl]carbamate;tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;3-nitro-6-phenylpyridin-2-amine is sourced from PubChem (CID 159361291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).