N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide

C28H31BrN4O4 — CID 5229987

About N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide

N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide (PubChem CID 5229987) has the molecular formula C28H31BrN4O4 and a molecular weight of 567.48 g/mol. Its IUPAC name is N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide.

Molecular Properties

• Compound Name: N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide
• PubChem CID: 5229987
• Molecular Formula: C28H31BrN4O4
• Molecular Weight: 567.48 g/mol
• Exact Mass: 566.15
• IUPAC Name: N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide
• SMILES: CC(C)(C)c1cc(/C(=N/c2ccccc2)NN=Cc2cc([N+](=O)[O-])cc(Br)c2O)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C28H31BrN4O4/c1-27(2,3)21-13-17(14-22(25(21)35)28(4,5)6)26(31-19-10-8-7-9-11-19)32-30-16-18-12-20(33(36)37)15-23(29)24(18)34/h7-16,34-35H,1-6H3,(H,31,32)
• InChIKey: MWBKYGPPUZIFRX-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 120.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.48
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide?

The IUPAC name of N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide (CID 5229987) is N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide.

What is the SMILES notation for N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide?

The canonical SMILES for N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide is CC(C)(C)c1cc(/C(=N/c2ccccc2)NN=Cc2cc([N+](=O)[O-])cc(Br)c2O)cc(C(C)(C)C)c1O.

What is the InChIKey of N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide?

The InChIKey is MWBKYGPPUZIFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN4O4/c1-27(2,3)21-13-17(14-22(25(21)35)28(4,5)6)26(31-19-10-8-7-9-11-19)32-30-16-18-12-20(33(36)37)15-23(29)24(18)34/h7-16,34-35H,1-6H3,(H,31,32).

What are the key properties of N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide?

N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide has a molecular weight of 567.48 g/mol, XLogP of 7.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide is sourced from PubChem (CID 5229987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).