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

C11H11BrN4O2 — CID 106718161

IUPAC[1-[(4-bromo-2-nitrophenyl)methyl]imidazol-4-yl]methanamine
SMILESNCc1cn(Cc2ccc(Br)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C11H11BrN4O2/c12-9-2-1-8(11(3-9)16(17)18)5-15-6-10(4-13)14-7-15/h1-3,6-7H,4-5,13H2
InChIKeyUQLVBLPLMPYUKM-UHFFFAOYSA-N
MW311.14 g/mol
LogP2.06
Rot. Bonds4

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

[1-[(4-bromo-2-nitrophenyl)methyl]imidazol-4-yl]methanamine (PubChem CID 106718161) has the molecular formula C11H11BrN4O2 and a molecular weight of 311.14 g/mol. Its IUPAC name is [1-[(4-bromo-2-nitrophenyl)methyl]imidazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[(4-bromo-2-nitrophenyl)methyl]imidazol-4-yl]methanamine
PubChem CID106718161
Molecular FormulaC11H11BrN4O2
Molecular Weight311.14 g/mol
Exact Mass310.01
IUPAC Name[1-[(4-bromo-2-nitrophenyl)methyl]imidazol-4-yl]methanamine
SMILESNCc1cn(Cc2ccc(Br)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C11H11BrN4O2/c12-9-2-1-8(11(3-9)16(17)18)5-15-6-10(4-13)14-7-15/h1-3,6-7H,4-5,13H2
InChIKeyUQLVBLPLMPYUKM-UHFFFAOYSA-N
XLogP2.06
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 52.06
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-[(2-nitrophenyl)methyl]imidazol-4-yl]methanamine
CID 106718040
[1-[(2,4-dinitrophenyl)methyl]imidazol-4-yl]methanol
CID 106717250
4-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]imidazole
CID 106720668
3,5-dibromo-1-[(4-bromo-2-nitrophenyl)methyl]pyrazole
CID 114692795
[1-[(4-bromo-2-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 114382281
(4-bromo-2-nitrophenyl)methylhydrazine
CID 114380923
1-[(2-bromo-3-nitrophenyl)methyl]-4-(chloromethyl)imidazole
CID 114048895
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine
CID 114382309
5-amino-3-[(4-bromo-2-nitrophenyl)methyl]-6-chloropyrimidin-4-one
CID 114582874
N-[[1-[(4-chloro-2-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719100
1-[(4-bromo-2-nitrophenyl)methyl]-4-iodopyrazole
CID 114382335
1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propan-2-amine
CID 106721091

Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromo-2-nitrophenyl)methyl]imidazol-4-yl]methanamine?
The IUPAC name of [1-[(4-bromo-2-nitrophenyl)methyl]imidazol-4-yl]methanamine (CID 106718161) is [1-[(4-bromo-2-nitrophenyl)methyl]imidazol-4-yl]methanamine.
What is the SMILES notation for [1-[(4-bromo-2-nitrophenyl)methyl]imidazol-4-yl]methanamine?
The canonical SMILES for [1-[(4-bromo-2-nitrophenyl)methyl]imidazol-4-yl]methanamine is NCc1cn(Cc2ccc(Br)cc2[N+](=O)[O-])cn1.
What is the InChIKey of [1-[(4-bromo-2-nitrophenyl)methyl]imidazol-4-yl]methanamine?
The InChIKey is UQLVBLPLMPYUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O2/c12-9-2-1-8(11(3-9)16(17)18)5-15-6-10(4-13)14-7-15/h1-3,6-7H,4-5,13H2.
What are the key properties of [1-[(4-bromo-2-nitrophenyl)methyl]imidazol-4-yl]methanamine?
[1-[(4-bromo-2-nitrophenyl)methyl]imidazol-4-yl]methanamine has a molecular weight of 311.14 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromo-2-nitrophenyl)methyl]imidazol-4-yl]methanamine is sourced from PubChem (CID 106718161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).