N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-(4-methylphenyl)methanimine

C14H16N4O2 — CID 71477650

IUPACN-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-(4-methylphenyl)methanimine
SMILESCc1ccc(/C=N/CCn2c([N+](=O)[O-])cnc2C)cc1
InChIInChI=1S/C14H16N4O2/c1-11-3-5-13(6-4-11)9-15-7-8-17-12(2)16-10-14(17)18(19)20/h3-6,9-10H,7-8H2,1-2H3/b15-9+
InChIKeyZIMXBXLMAFCANV-OQLLNIDSSA-N
MW272.31 g/mol
LogP2.53
Rot. Bonds5

About N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-(4-methylphenyl)methanimine

N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-(4-methylphenyl)methanimine (PubChem CID 71477650) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-(4-methylphenyl)methanimine.

Molecular Properties

Compound NameN-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-(4-methylphenyl)methanimine
PubChem CID71477650
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC NameN-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-(4-methylphenyl)methanimine
SMILESCc1ccc(/C=N/CCn2c([N+](=O)[O-])cnc2C)cc1
InChIInChI=1S/C14H16N4O2/c1-11-3-5-13(6-4-11)9-15-7-8-17-12(2)16-10-14(17)18(19)20/h3-6,9-10H,7-8H2,1-2H3/b15-9+
InChIKeyZIMXBXLMAFCANV-OQLLNIDSSA-N
XLogP2.53
TPSA73.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-(4-methylphenyl)methanimine?
The IUPAC name of N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-(4-methylphenyl)methanimine (CID 71477650) is N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-(4-methylphenyl)methanimine.
What is the SMILES notation for N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-(4-methylphenyl)methanimine?
The canonical SMILES for N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-(4-methylphenyl)methanimine is Cc1ccc(/C=N/CCn2c([N+](=O)[O-])cnc2C)cc1.
What is the InChIKey of N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-(4-methylphenyl)methanimine?
The InChIKey is ZIMXBXLMAFCANV-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-11-3-5-13(6-4-11)9-15-7-8-17-12(2)16-10-14(17)18(19)20/h3-6,9-10H,7-8H2,1-2H3/b15-9+.
What are the key properties of N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-(4-methylphenyl)methanimine?
N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-(4-methylphenyl)methanimine has a molecular weight of 272.31 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-(4-methylphenyl)methanimine is sourced from PubChem (CID 71477650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).