2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-bromo-3,5-dimethyl-4-nitrophenol

C13H14BrN5O3 — CID 168629386

IUPAC2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-bromo-3,5-dimethyl-4-nitrophenol
SMILESCc1cn(N=Cc2c(C)c([N+](=O)[O-])c(C)c(Br)c2O)c(N)n1
InChIInChI=1S/C13H14BrN5O3/c1-6-5-18(13(15)17-6)16-4-9-7(2)11(19(21)22)8(3)10(14)12(9)20/h4-5,20H,1-3H3,(H2,15,17)
InChIKeyYAVDKOXUZORIEX-UHFFFAOYSA-N
MW368.19 g/mol
LogP2.65
Rot. Bonds3

About 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-bromo-3,5-dimethyl-4-nitrophenol

2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-bromo-3,5-dimethyl-4-nitrophenol (PubChem CID 168629386) has the molecular formula C13H14BrN5O3 and a molecular weight of 368.19 g/mol. Its IUPAC name is 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-bromo-3,5-dimethyl-4-nitrophenol.

Molecular Properties

Compound Name2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-bromo-3,5-dimethyl-4-nitrophenol
PubChem CID168629386
Molecular FormulaC13H14BrN5O3
Molecular Weight368.19 g/mol
Exact Mass367.03
IUPAC Name2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-bromo-3,5-dimethyl-4-nitrophenol
SMILESCc1cn(N=Cc2c(C)c([N+](=O)[O-])c(C)c(Br)c2O)c(N)n1
InChIInChI=1S/C13H14BrN5O3/c1-6-5-18(13(15)17-6)16-4-9-7(2)11(19(21)22)8(3)10(14)12(9)20/h4-5,20H,1-3H3,(H2,15,17)
InChIKeyYAVDKOXUZORIEX-UHFFFAOYSA-N
XLogP2.65
TPSA119.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.19
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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'}

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Related Compounds

2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-3-bromo-4-chlorophenol
CID 168631325
3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-nitrobenzoic acid
CID 168630884
1-[(2-bromo-5-fluoro-4-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168631357
4-methyl-1-[[2-(2-nitrophenoxy)phenyl]methylideneamino]imidazol-2-amine
CID 168629881
4-methyl-1-[(2,4,6-triethylphenyl)methylideneamino]imidazol-2-amine
CID 168630428
1-[(2-fluoro-5-methylsulfonylphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168631296
1-[(3-bromo-4-methylphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628600
1-[(3,6-dichloro-2-fluorophenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628758
1-[(3-bromo-5-methylphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628683
4-methyl-1-[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]imidazol-2-amine
CID 168630983
1-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168631004
1-[(5-bromo-2-ethylphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628874

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-bromo-3,5-dimethyl-4-nitrophenol?
The IUPAC name of 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-bromo-3,5-dimethyl-4-nitrophenol (CID 168629386) is 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-bromo-3,5-dimethyl-4-nitrophenol.
What is the SMILES notation for 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-bromo-3,5-dimethyl-4-nitrophenol?
The canonical SMILES for 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-bromo-3,5-dimethyl-4-nitrophenol is Cc1cn(N=Cc2c(C)c([N+](=O)[O-])c(C)c(Br)c2O)c(N)n1.
What is the InChIKey of 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-bromo-3,5-dimethyl-4-nitrophenol?
The InChIKey is YAVDKOXUZORIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN5O3/c1-6-5-18(13(15)17-6)16-4-9-7(2)11(19(21)22)8(3)10(14)12(9)20/h4-5,20H,1-3H3,(H2,15,17).
What are the key properties of 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-bromo-3,5-dimethyl-4-nitrophenol?
2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-bromo-3,5-dimethyl-4-nitrophenol has a molecular weight of 368.19 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-bromo-3,5-dimethyl-4-nitrophenol is sourced from PubChem (CID 168629386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).