N-benzyl-3-methyl-5-nitroimidazol-4-amine

C11H12N4O2 — CID 3838223

IUPACN-benzyl-3-methyl-5-nitroimidazol-4-amine
SMILESCn1cnc([N+](=O)[O-])c1NCc1ccccc1
InChIInChI=1S/C11H12N4O2/c1-14-8-13-11(15(16)17)10(14)12-7-9-5-3-2-4-6-9/h2-6,8,12H,7H2,1H3
InChIKeyVKWNWCCWGABWCT-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.94
Rot. Bonds4

About N-benzyl-3-methyl-5-nitroimidazol-4-amine

N-benzyl-3-methyl-5-nitroimidazol-4-amine (PubChem CID 3838223) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is N-benzyl-3-methyl-5-nitroimidazol-4-amine.

Molecular Properties

Compound NameN-benzyl-3-methyl-5-nitroimidazol-4-amine
PubChem CID3838223
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC NameN-benzyl-3-methyl-5-nitroimidazol-4-amine
SMILESCn1cnc([N+](=O)[O-])c1NCc1ccccc1
InChIInChI=1S/C11H12N4O2/c1-14-8-13-11(15(16)17)10(14)12-7-9-5-3-2-4-6-9/h2-6,8,12H,7H2,1H3
InChIKeyVKWNWCCWGABWCT-UHFFFAOYSA-N
XLogP1.94
TPSA72.99 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 ≤ 51.94
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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-methyl-5-nitroimidazol-4-amine?
The IUPAC name of N-benzyl-3-methyl-5-nitroimidazol-4-amine (CID 3838223) is N-benzyl-3-methyl-5-nitroimidazol-4-amine.
What is the SMILES notation for N-benzyl-3-methyl-5-nitroimidazol-4-amine?
The canonical SMILES for N-benzyl-3-methyl-5-nitroimidazol-4-amine is Cn1cnc([N+](=O)[O-])c1NCc1ccccc1.
What is the InChIKey of N-benzyl-3-methyl-5-nitroimidazol-4-amine?
The InChIKey is VKWNWCCWGABWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-14-8-13-11(15(16)17)10(14)12-7-9-5-3-2-4-6-9/h2-6,8,12H,7H2,1H3.
What are the key properties of N-benzyl-3-methyl-5-nitroimidazol-4-amine?
N-benzyl-3-methyl-5-nitroimidazol-4-amine has a molecular weight of 232.24 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-methyl-5-nitroimidazol-4-amine is sourced from PubChem (CID 3838223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).