2-bromo-6-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)anilino]methyl]-4-nitrophenol

C22H18BrN3O4 — CID 4229965

IUPAC2-bromo-6-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)anilino]methyl]-4-nitrophenol
SMILESCc1ccc2nc(-c3ccc(C)c(NCc4cc([N+](=O)[O-])cc(Br)c4O)c3)oc2c1
InChIInChI=1S/C22H18BrN3O4/c1-12-3-6-18-20(7-12)30-22(25-18)14-5-4-13(2)19(9-14)24-11-15-8-16(26(28)29)10-17(23)21(15)27/h3-10,24,27H,11H2,1-2H3
InChIKeyRAPUECIJVJFVNW-UHFFFAOYSA-N
MW468.31 g/mol
LogP6.10
Rot. Bonds5

About 2-bromo-6-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)anilino]methyl]-4-nitrophenol

2-bromo-6-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)anilino]methyl]-4-nitrophenol (PubChem CID 4229965) has the molecular formula C22H18BrN3O4 and a molecular weight of 468.31 g/mol. Its IUPAC name is 2-bromo-6-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)anilino]methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-bromo-6-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)anilino]methyl]-4-nitrophenol
PubChem CID4229965
Molecular FormulaC22H18BrN3O4
Molecular Weight468.31 g/mol
Exact Mass467.05
IUPAC Name2-bromo-6-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)anilino]methyl]-4-nitrophenol
SMILESCc1ccc2nc(-c3ccc(C)c(NCc4cc([N+](=O)[O-])cc(Br)c4O)c3)oc2c1
InChIInChI=1S/C22H18BrN3O4/c1-12-3-6-18-20(7-12)30-22(25-18)14-5-4-13(2)19(9-14)24-11-15-8-16(26(28)29)10-17(23)21(15)27/h3-10,24,27H,11H2,1-2H3
InChIKeyRAPUECIJVJFVNW-UHFFFAOYSA-N
XLogP6.10
TPSA101.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.31
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)anilino]methyl]-4-nitrophenol?
The IUPAC name of 2-bromo-6-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)anilino]methyl]-4-nitrophenol (CID 4229965) is 2-bromo-6-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)anilino]methyl]-4-nitrophenol.
What is the SMILES notation for 2-bromo-6-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)anilino]methyl]-4-nitrophenol?
The canonical SMILES for 2-bromo-6-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)anilino]methyl]-4-nitrophenol is Cc1ccc2nc(-c3ccc(C)c(NCc4cc([N+](=O)[O-])cc(Br)c4O)c3)oc2c1.
What is the InChIKey of 2-bromo-6-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)anilino]methyl]-4-nitrophenol?
The InChIKey is RAPUECIJVJFVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O4/c1-12-3-6-18-20(7-12)30-22(25-18)14-5-4-13(2)19(9-14)24-11-15-8-16(26(28)29)10-17(23)21(15)27/h3-10,24,27H,11H2,1-2H3.
What are the key properties of 2-bromo-6-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)anilino]methyl]-4-nitrophenol?
2-bromo-6-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)anilino]methyl]-4-nitrophenol has a molecular weight of 468.31 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)anilino]methyl]-4-nitrophenol is sourced from PubChem (CID 4229965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).