2-methyl-1-[2-[(3-methylphenyl)methoxy]ethyl]-5-nitroimidazole

C14H17N3O3 — CID 164611486

IUPAC2-methyl-1-[2-[(3-methylphenyl)methoxy]ethyl]-5-nitroimidazole
SMILESCc1cccc(COCCn2c([N+](=O)[O-])cnc2C)c1
InChIInChI=1S/C14H17N3O3/c1-11-4-3-5-13(8-11)10-20-7-6-16-12(2)15-9-14(16)17(18)19/h3-5,8-9H,6-7,10H2,1-2H3
InChIKeyRVMGWRGTKNFFEY-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.62
Rot. Bonds6

About 2-methyl-1-[2-[(3-methylphenyl)methoxy]ethyl]-5-nitroimidazole

2-methyl-1-[2-[(3-methylphenyl)methoxy]ethyl]-5-nitroimidazole (PubChem CID 164611486) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-methyl-1-[2-[(3-methylphenyl)methoxy]ethyl]-5-nitroimidazole.

Molecular Properties

Compound Name2-methyl-1-[2-[(3-methylphenyl)methoxy]ethyl]-5-nitroimidazole
PubChem CID164611486
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-methyl-1-[2-[(3-methylphenyl)methoxy]ethyl]-5-nitroimidazole
SMILESCc1cccc(COCCn2c([N+](=O)[O-])cnc2C)c1
InChIInChI=1S/C14H17N3O3/c1-11-4-3-5-13(8-11)10-20-7-6-16-12(2)15-9-14(16)17(18)19/h3-5,8-9H,6-7,10H2,1-2H3
InChIKeyRVMGWRGTKNFFEY-UHFFFAOYSA-N
XLogP2.62
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-methyl-1-[2-[(3-methylphenyl)methoxy]ethyl]-5-nitroimidazole?
The IUPAC name of 2-methyl-1-[2-[(3-methylphenyl)methoxy]ethyl]-5-nitroimidazole (CID 164611486) is 2-methyl-1-[2-[(3-methylphenyl)methoxy]ethyl]-5-nitroimidazole.
What is the SMILES notation for 2-methyl-1-[2-[(3-methylphenyl)methoxy]ethyl]-5-nitroimidazole?
The canonical SMILES for 2-methyl-1-[2-[(3-methylphenyl)methoxy]ethyl]-5-nitroimidazole is Cc1cccc(COCCn2c([N+](=O)[O-])cnc2C)c1.
What is the InChIKey of 2-methyl-1-[2-[(3-methylphenyl)methoxy]ethyl]-5-nitroimidazole?
The InChIKey is RVMGWRGTKNFFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-11-4-3-5-13(8-11)10-20-7-6-16-12(2)15-9-14(16)17(18)19/h3-5,8-9H,6-7,10H2,1-2H3.
What are the key properties of 2-methyl-1-[2-[(3-methylphenyl)methoxy]ethyl]-5-nitroimidazole?
2-methyl-1-[2-[(3-methylphenyl)methoxy]ethyl]-5-nitroimidazole has a molecular weight of 275.31 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[(3-methylphenyl)methoxy]ethyl]-5-nitroimidazole is sourced from PubChem (CID 164611486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).