4-[[2-amino-4-(3-nitrophenyl)imidazol-1-yl]iminomethyl]-2-bromo-6-methoxyphenol

C17H14BrN5O4 — CID 135839048

IUPAC4-[[2-amino-4-(3-nitrophenyl)imidazol-1-yl]iminomethyl]-2-bromo-6-methoxyphenol
SMILESCOc1cc(C=Nn2cc(-c3cccc([N+](=O)[O-])c3)nc2N)cc(Br)c1O
InChIInChI=1S/C17H14BrN5O4/c1-27-15-6-10(5-13(18)16(15)24)8-20-22-9-14(21-17(22)19)11-3-2-4-12(7-11)23(25)26/h2-9,24H,1H3,(H2,19,21)
InChIKeyUWQYRZXSUOHUBB-UHFFFAOYSA-N
MW432.23 g/mol
LogP3.40
Rot. Bonds5

About 4-[[2-amino-4-(3-nitrophenyl)imidazol-1-yl]iminomethyl]-2-bromo-6-methoxyphenol

4-[[2-amino-4-(3-nitrophenyl)imidazol-1-yl]iminomethyl]-2-bromo-6-methoxyphenol (PubChem CID 135839048) has the molecular formula C17H14BrN5O4 and a molecular weight of 432.23 g/mol. Its IUPAC name is 4-[[2-amino-4-(3-nitrophenyl)imidazol-1-yl]iminomethyl]-2-bromo-6-methoxyphenol.

Molecular Properties

Compound Name4-[[2-amino-4-(3-nitrophenyl)imidazol-1-yl]iminomethyl]-2-bromo-6-methoxyphenol
PubChem CID135839048
Molecular FormulaC17H14BrN5O4
Molecular Weight432.23 g/mol
Exact Mass431.02
IUPAC Name4-[[2-amino-4-(3-nitrophenyl)imidazol-1-yl]iminomethyl]-2-bromo-6-methoxyphenol
SMILESCOc1cc(C=Nn2cc(-c3cccc([N+](=O)[O-])c3)nc2N)cc(Br)c1O
InChIInChI=1S/C17H14BrN5O4/c1-27-15-6-10(5-13(18)16(15)24)8-20-22-9-14(21-17(22)19)11-3-2-4-12(7-11)23(25)26/h2-9,24H,1H3,(H2,19,21)
InChIKeyUWQYRZXSUOHUBB-UHFFFAOYSA-N
XLogP3.40
TPSA128.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.23
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[2-amino-4-(3-nitrophenyl)imidazol-1-yl]iminomethyl]-2-bromo-6-methoxyphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-amino-4-phenylimidazol-1-yl)iminomethyl]-2-methoxy-6-nitrophenol
CID 135618794
4-(3-nitrophenyl)-1-[(3-nitrophenyl)methylideneamino]imidazol-2-amine
CID 23768461
1-[(2,4-dichlorophenyl)methylideneamino]-4-(3-nitrophenyl)imidazol-2-amine
CID 23794709
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 135938623
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-nitrophenoxy)acetamide
CID 5009007
2,6-dimethoxy-4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 3747137
2,4-dibromo-6-[[1-[(Z)-(3-nitrophenyl)methylideneamino]-4-phenylimidazol-2-yl]iminomethyl]phenol
CID 136861896
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 136844887
2-bromo-6-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenol
CID 68740130
4-(4-methoxyphenyl)-1-[(Z)-(4-methoxyphenyl)methylideneamino]imidazol-2-amine
CID 5403460
4-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenol
CID 135479591
(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126358244

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-4-(3-nitrophenyl)imidazol-1-yl]iminomethyl]-2-bromo-6-methoxyphenol?
The IUPAC name of 4-[[2-amino-4-(3-nitrophenyl)imidazol-1-yl]iminomethyl]-2-bromo-6-methoxyphenol (CID 135839048) is 4-[[2-amino-4-(3-nitrophenyl)imidazol-1-yl]iminomethyl]-2-bromo-6-methoxyphenol.
What is the SMILES notation for 4-[[2-amino-4-(3-nitrophenyl)imidazol-1-yl]iminomethyl]-2-bromo-6-methoxyphenol?
The canonical SMILES for 4-[[2-amino-4-(3-nitrophenyl)imidazol-1-yl]iminomethyl]-2-bromo-6-methoxyphenol is COc1cc(C=Nn2cc(-c3cccc([N+](=O)[O-])c3)nc2N)cc(Br)c1O.
What is the InChIKey of 4-[[2-amino-4-(3-nitrophenyl)imidazol-1-yl]iminomethyl]-2-bromo-6-methoxyphenol?
The InChIKey is UWQYRZXSUOHUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN5O4/c1-27-15-6-10(5-13(18)16(15)24)8-20-22-9-14(21-17(22)19)11-3-2-4-12(7-11)23(25)26/h2-9,24H,1H3,(H2,19,21).
What are the key properties of 4-[[2-amino-4-(3-nitrophenyl)imidazol-1-yl]iminomethyl]-2-bromo-6-methoxyphenol?
4-[[2-amino-4-(3-nitrophenyl)imidazol-1-yl]iminomethyl]-2-bromo-6-methoxyphenol has a molecular weight of 432.23 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-4-(3-nitrophenyl)imidazol-1-yl]iminomethyl]-2-bromo-6-methoxyphenol is sourced from PubChem (CID 135839048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).