3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-nitrobenzoic acid

C12H11N5O4 — CID 168630884

IUPAC3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-nitrobenzoic acid
SMILESCc1cn(N=Cc2cccc(C(=O)O)c2[N+](=O)[O-])c(N)n1
InChIInChI=1S/C12H11N5O4/c1-7-6-16(12(13)15-7)14-5-8-3-2-4-9(11(18)19)10(8)17(20)21/h2-6H,1H3,(H2,13,15)(H,18,19)
InChIKeyDZIYHKJDKYSPSA-UHFFFAOYSA-N
MW289.25 g/mol
LogP1.26
Rot. Bonds4

About 3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-nitrobenzoic acid

3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-nitrobenzoic acid (PubChem CID 168630884) has the molecular formula C12H11N5O4 and a molecular weight of 289.25 g/mol. Its IUPAC name is 3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-nitrobenzoic acid
PubChem CID168630884
Molecular FormulaC12H11N5O4
Molecular Weight289.25 g/mol
Exact Mass289.08
IUPAC Name3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-nitrobenzoic acid
SMILESCc1cn(N=Cc2cccc(C(=O)O)c2[N+](=O)[O-])c(N)n1
InChIInChI=1S/C12H11N5O4/c1-7-6-16(12(13)15-7)14-5-8-3-2-4-9(11(18)19)10(8)17(20)21/h2-6H,1H3,(H2,13,15)(H,18,19)
InChIKeyDZIYHKJDKYSPSA-UHFFFAOYSA-N
XLogP1.26
TPSA136.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methyl-1-[[2-(2-nitrophenoxy)phenyl]methylideneamino]imidazol-2-amine
CID 168629881
2-[3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoic acid
CID 168631010
[2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] acetate
CID 168631323
4-methyl-1-[(2-phenylphenyl)methylideneamino]imidazol-2-amine
CID 168628686
2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-bromo-3,5-dimethyl-4-nitrophenol
CID 168629386
methyl 3-[2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoate
CID 168629487
4-methyl-1-[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]imidazol-2-amine
CID 168630983
1-[(2-fluoro-5-methylsulfonylphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168631296
4-methyl-1-[(2-propylsulfanylphenyl)methylideneamino]imidazol-2-amine
CID 168628990
1-[[2-(4-benzylpiperazin-1-yl)phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168629658
4-methyl-1-[[4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]imidazol-2-amine
CID 168631151
[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] propanoate
CID 168630051

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-nitrobenzoic acid?
The IUPAC name of 3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-nitrobenzoic acid (CID 168630884) is 3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-nitrobenzoic acid.
What is the SMILES notation for 3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-nitrobenzoic acid?
The canonical SMILES for 3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-nitrobenzoic acid is Cc1cn(N=Cc2cccc(C(=O)O)c2[N+](=O)[O-])c(N)n1.
What is the InChIKey of 3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-nitrobenzoic acid?
The InChIKey is DZIYHKJDKYSPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O4/c1-7-6-16(12(13)15-7)14-5-8-3-2-4-9(11(18)19)10(8)17(20)21/h2-6H,1H3,(H2,13,15)(H,18,19).
What are the key properties of 3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-nitrobenzoic acid?
3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-nitrobenzoic acid has a molecular weight of 289.25 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-nitrobenzoic acid is sourced from PubChem (CID 168630884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).