[1-[(2-nitrophenyl)methyl]imidazol-4-yl]methanamine

C11H12N4O2 — CID 106718040

IUPAC[1-[(2-nitrophenyl)methyl]imidazol-4-yl]methanamine
SMILESNCc1cn(Cc2ccccc2[N+](=O)[O-])cn1
InChIInChI=1S/C11H12N4O2/c12-5-10-7-14(8-13-10)6-9-3-1-2-4-11(9)15(16)17/h1-4,7-8H,5-6,12H2
InChIKeyURBRRNBUTKBXNS-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.30
Rot. Bonds4

About [1-[(2-nitrophenyl)methyl]imidazol-4-yl]methanamine

[1-[(2-nitrophenyl)methyl]imidazol-4-yl]methanamine (PubChem CID 106718040) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is [1-[(2-nitrophenyl)methyl]imidazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[(2-nitrophenyl)methyl]imidazol-4-yl]methanamine
PubChem CID106718040
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name[1-[(2-nitrophenyl)methyl]imidazol-4-yl]methanamine
SMILESNCc1cn(Cc2ccccc2[N+](=O)[O-])cn1
InChIInChI=1S/C11H12N4O2/c12-5-10-7-14(8-13-10)6-9-3-1-2-4-11(9)15(16)17/h1-4,7-8H,5-6,12H2
InChIKeyURBRRNBUTKBXNS-UHFFFAOYSA-N
XLogP1.30
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propan-2-amine
CID 106721091
1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]butan-2-amine
CID 106721326
[1-[(4-bromo-2-nitrophenyl)methyl]imidazol-4-yl]methanamine
CID 106718161
methyl (2S)-2-amino-3-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propanoate
CID 11781669
4-(chloromethyl)-1-[(2-methyl-3-nitrophenyl)methyl]imidazole
CID 106720717
1-[(2-bromo-3-nitrophenyl)methyl]-4-(chloromethyl)imidazole
CID 114048895
[1-[(2-fluorophenyl)methyl]imidazol-4-yl]methanamine
CID 82282978
1-[1-[(2-fluoro-3-nitrophenyl)methyl]imidazol-4-yl]butan-2-amine
CID 107353587
4-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]imidazole
CID 106720668
[1-[(2,4-dinitrophenyl)methyl]imidazol-4-yl]methanol
CID 106717250
N-methyl-2-nitro-6-[(4-nitroimidazol-1-yl)methyl]aniline
CID 107351765
3-(2-nitrophenyl)propan-1-amine
CID 15715793

Frequently Asked Questions

What is the IUPAC name of [1-[(2-nitrophenyl)methyl]imidazol-4-yl]methanamine?
The IUPAC name of [1-[(2-nitrophenyl)methyl]imidazol-4-yl]methanamine (CID 106718040) is [1-[(2-nitrophenyl)methyl]imidazol-4-yl]methanamine.
What is the SMILES notation for [1-[(2-nitrophenyl)methyl]imidazol-4-yl]methanamine?
The canonical SMILES for [1-[(2-nitrophenyl)methyl]imidazol-4-yl]methanamine is NCc1cn(Cc2ccccc2[N+](=O)[O-])cn1.
What is the InChIKey of [1-[(2-nitrophenyl)methyl]imidazol-4-yl]methanamine?
The InChIKey is URBRRNBUTKBXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c12-5-10-7-14(8-13-10)6-9-3-1-2-4-11(9)15(16)17/h1-4,7-8H,5-6,12H2.
What are the key properties of [1-[(2-nitrophenyl)methyl]imidazol-4-yl]methanamine?
[1-[(2-nitrophenyl)methyl]imidazol-4-yl]methanamine has a molecular weight of 232.24 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-nitrophenyl)methyl]imidazol-4-yl]methanamine is sourced from PubChem (CID 106718040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).