4-bromo-2-nitro-6-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenol

C20H12BrN3O4 — CID 1039893

IUPAC4-bromo-2-nitro-6-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenol
SMILESO=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc3oc(-c4ccccc4)nc3c2)c1O
InChIInChI=1S/C20H12BrN3O4/c21-14-8-13(19(25)17(9-14)24(26)27)11-22-15-6-7-18-16(10-15)23-20(28-18)12-4-2-1-3-5-12/h1-11,25H/b22-11+
InChIKeyUQYLFOJVIJEADU-SSDVNMTOSA-N
MW438.24 g/mol
LogP5.62
Rot. Bonds4

About 4-bromo-2-nitro-6-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenol

4-bromo-2-nitro-6-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenol (PubChem CID 1039893) has the molecular formula C20H12BrN3O4 and a molecular weight of 438.24 g/mol. Its IUPAC name is 4-bromo-2-nitro-6-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-nitro-6-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenol
PubChem CID1039893
Molecular FormulaC20H12BrN3O4
Molecular Weight438.24 g/mol
Exact Mass437.00
IUPAC Name4-bromo-2-nitro-6-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenol
SMILESO=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc3oc(-c4ccccc4)nc3c2)c1O
InChIInChI=1S/C20H12BrN3O4/c21-14-8-13(19(25)17(9-14)24(26)27)11-22-15-6-7-18-16(10-15)23-20(28-18)12-4-2-1-3-5-12/h1-11,25H/b22-11+
InChIKeyUQYLFOJVIJEADU-SSDVNMTOSA-N
XLogP5.62
TPSA101.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.24
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

4-chloro-2-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
CID 4225190
2-nitro-6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)iminomethyl]phenol
CID 171978560
3-[5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-yl]naphthalen-2-ol
CID 4569021
4-bromo-2-iodo-6-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3977904
2-bromo-6-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
CID 3096698
2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol
CID 1048673
2-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-dinitrophenol
CID 135584409
4-chloro-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
CID 3693093
2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid
CID 3302132
4-benzyl-2-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenol
CID 4019500
2,4-dibromo-6-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]benzene-1,3-diol
CID 2265686
4-bromo-2-methoxy-6-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 1121877

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitro-6-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenol?
The IUPAC name of 4-bromo-2-nitro-6-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenol (CID 1039893) is 4-bromo-2-nitro-6-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-nitro-6-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-nitro-6-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenol is O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc3oc(-c4ccccc4)nc3c2)c1O.
What is the InChIKey of 4-bromo-2-nitro-6-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenol?
The InChIKey is UQYLFOJVIJEADU-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H12BrN3O4/c21-14-8-13(19(25)17(9-14)24(26)27)11-22-15-6-7-18-16(10-15)23-20(28-18)12-4-2-1-3-5-12/h1-11,25H/b22-11+.
What are the key properties of 4-bromo-2-nitro-6-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenol?
4-bromo-2-nitro-6-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenol has a molecular weight of 438.24 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-nitro-6-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenol is sourced from PubChem (CID 1039893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).