1-(2-benzhydryloxyethyl)-2-methyl-4-nitroimidazole

C19H19N3O3 — CID 5279047

IUPAC1-(2-benzhydryloxyethyl)-2-methyl-4-nitroimidazole
SMILESCc1nc([N+](=O)[O-])cn1CCOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H19N3O3/c1-15-20-18(22(23)24)14-21(15)12-13-25-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,14,19H,12-13H2,1H3
InChIKeyYZZMGVVPOWMLFM-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.91
Rot. Bonds7

About 1-(2-benzhydryloxyethyl)-2-methyl-4-nitroimidazole

1-(2-benzhydryloxyethyl)-2-methyl-4-nitroimidazole (PubChem CID 5279047) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 1-(2-benzhydryloxyethyl)-2-methyl-4-nitroimidazole.

Molecular Properties

Compound Name1-(2-benzhydryloxyethyl)-2-methyl-4-nitroimidazole
PubChem CID5279047
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name1-(2-benzhydryloxyethyl)-2-methyl-4-nitroimidazole
SMILESCc1nc([N+](=O)[O-])cn1CCOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H19N3O3/c1-15-20-18(22(23)24)14-21(15)12-13-25-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,14,19H,12-13H2,1H3
InChIKeyYZZMGVVPOWMLFM-UHFFFAOYSA-N
XLogP3.91
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.91
H-Bond Donors ≤ 50
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 1-(2-benzhydryloxyethyl)-2-methyl-4-nitroimidazole?
The IUPAC name of 1-(2-benzhydryloxyethyl)-2-methyl-4-nitroimidazole (CID 5279047) is 1-(2-benzhydryloxyethyl)-2-methyl-4-nitroimidazole.
What is the SMILES notation for 1-(2-benzhydryloxyethyl)-2-methyl-4-nitroimidazole?
The canonical SMILES for 1-(2-benzhydryloxyethyl)-2-methyl-4-nitroimidazole is Cc1nc([N+](=O)[O-])cn1CCOC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(2-benzhydryloxyethyl)-2-methyl-4-nitroimidazole?
The InChIKey is YZZMGVVPOWMLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-15-20-18(22(23)24)14-21(15)12-13-25-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,14,19H,12-13H2,1H3.
What are the key properties of 1-(2-benzhydryloxyethyl)-2-methyl-4-nitroimidazole?
1-(2-benzhydryloxyethyl)-2-methyl-4-nitroimidazole has a molecular weight of 337.38 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzhydryloxyethyl)-2-methyl-4-nitroimidazole is sourced from PubChem (CID 5279047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).