1-[(2-bromo-5-fluoro-4-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine

C11H9BrFN5O2 — CID 168631357

IUPAC1-[(2-bromo-5-fluoro-4-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine
SMILESCc1cn(N=Cc2cc(F)c([N+](=O)[O-])cc2Br)c(N)n1
InChIInChI=1S/C11H9BrFN5O2/c1-6-5-17(11(14)16-6)15-4-7-2-9(13)10(18(19)20)3-8(7)12/h2-5H,1H3,(H2,14,16)
InChIKeyWWVAXMLVGDDJEC-UHFFFAOYSA-N
MW342.13 g/mol
LogP2.47
Rot. Bonds3

About 1-[(2-bromo-5-fluoro-4-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine

1-[(2-bromo-5-fluoro-4-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine (PubChem CID 168631357) has the molecular formula C11H9BrFN5O2 and a molecular weight of 342.13 g/mol. Its IUPAC name is 1-[(2-bromo-5-fluoro-4-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine.

Molecular Properties

Compound Name1-[(2-bromo-5-fluoro-4-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine
PubChem CID168631357
Molecular FormulaC11H9BrFN5O2
Molecular Weight342.13 g/mol
Exact Mass340.99
IUPAC Name1-[(2-bromo-5-fluoro-4-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine
SMILESCc1cn(N=Cc2cc(F)c([N+](=O)[O-])cc2Br)c(N)n1
InChIInChI=1S/C11H9BrFN5O2/c1-6-5-17(11(14)16-6)15-4-7-2-9(13)10(18(19)20)3-8(7)12/h2-5H,1H3,(H2,14,16)
InChIKeyWWVAXMLVGDDJEC-UHFFFAOYSA-N
XLogP2.47
TPSA99.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.13
LogP ≤ 52.47
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

5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2,4-dibromophenol
CID 168630885
1-[(5-bromo-2-fluorophenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168600756
1-[(3-bromo-2,4-difluorophenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168630140
1-[(2-fluoro-5-methylsulfonylphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168631296
4-methyl-1-[[2-(2-nitrophenoxy)phenyl]methylideneamino]imidazol-2-amine
CID 168629881
1-[[2-bromo-4-(trifluoromethyl)phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168628715
1-[(2,4-difluorophenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628497
6-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-bromo-3-fluorophenol
CID 168631311
1-[[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168631390
4-methyl-1-[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]imidazol-2-amine
CID 168630983
1-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168629902
2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-bromo-3,5-dimethyl-4-nitrophenol
CID 168629386

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-fluoro-4-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine?
The IUPAC name of 1-[(2-bromo-5-fluoro-4-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine (CID 168631357) is 1-[(2-bromo-5-fluoro-4-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine.
What is the SMILES notation for 1-[(2-bromo-5-fluoro-4-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine?
The canonical SMILES for 1-[(2-bromo-5-fluoro-4-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine is Cc1cn(N=Cc2cc(F)c([N+](=O)[O-])cc2Br)c(N)n1.
What is the InChIKey of 1-[(2-bromo-5-fluoro-4-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine?
The InChIKey is WWVAXMLVGDDJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFN5O2/c1-6-5-17(11(14)16-6)15-4-7-2-9(13)10(18(19)20)3-8(7)12/h2-5H,1H3,(H2,14,16).
What are the key properties of 1-[(2-bromo-5-fluoro-4-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine?
1-[(2-bromo-5-fluoro-4-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine has a molecular weight of 342.13 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-fluoro-4-nitrophenyl)methylideneamino]-4-methylimidazol-2-amine is sourced from PubChem (CID 168631357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).