2-tert-butyl-4-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)imidazole

C18H23N3O3 — CID 67456210

IUPAC2-tert-butyl-4-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)imidazole
SMILESCC(C)(C)c1nc(-c2cccc([N+](=O)[O-])c2)cn1CC1CCCO1
InChIInChI=1S/C18H23N3O3/c1-18(2,3)17-19-16(12-20(17)11-15-8-5-9-24-15)13-6-4-7-14(10-13)21(22)23/h4,6-7,10,12,15H,5,8-9,11H2,1-3H3
InChIKeyCQZKXUBXYXSPLF-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.93
Rot. Bonds4

About 2-tert-butyl-4-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)imidazole

2-tert-butyl-4-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)imidazole (PubChem CID 67456210) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-tert-butyl-4-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)imidazole.

Molecular Properties

Compound Name2-tert-butyl-4-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)imidazole
PubChem CID67456210
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name2-tert-butyl-4-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)imidazole
SMILESCC(C)(C)c1nc(-c2cccc([N+](=O)[O-])c2)cn1CC1CCCO1
InChIInChI=1S/C18H23N3O3/c1-18(2,3)17-19-16(12-20(17)11-15-8-5-9-24-15)13-6-4-7-14(10-13)21(22)23/h4,6-7,10,12,15H,5,8-9,11H2,1-3H3
InChIKeyCQZKXUBXYXSPLF-UHFFFAOYSA-N
XLogP3.93
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.93
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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Related Compounds

2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 25330286
2-tert-butyl-4-(3-methoxyphenyl)-1-(oxan-4-ylmethyl)imidazole
CID 67456897
4-methyl-3-(3-nitrophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 1435321
2-(3-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-amine
CID 1318726
3-(3-nitrophenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazole
CID 99964177
2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7502715
2-(3-nitrophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 1467914
5-O-methyl 3-O-(oxolan-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 22898671
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[(2S)-oxan-2-yl]propanamide
CID 97077643
(4R,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125080257
4-[(3-nitrophenyl)methylsulfanyl]-1-[[(2R)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 41428513
6-methyl-2-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 71845619

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)imidazole?
The IUPAC name of 2-tert-butyl-4-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)imidazole (CID 67456210) is 2-tert-butyl-4-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)imidazole.
What is the SMILES notation for 2-tert-butyl-4-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)imidazole?
The canonical SMILES for 2-tert-butyl-4-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)imidazole is CC(C)(C)c1nc(-c2cccc([N+](=O)[O-])c2)cn1CC1CCCO1.
What is the InChIKey of 2-tert-butyl-4-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)imidazole?
The InChIKey is CQZKXUBXYXSPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-18(2,3)17-19-16(12-20(17)11-15-8-5-9-24-15)13-6-4-7-14(10-13)21(22)23/h4,6-7,10,12,15H,5,8-9,11H2,1-3H3.
What are the key properties of 2-tert-butyl-4-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)imidazole?
2-tert-butyl-4-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)imidazole has a molecular weight of 329.40 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)imidazole is sourced from PubChem (CID 67456210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).