1-cyclopentyl-3-(3,5-dinitrophenyl)-2H-imidazole

C14H16N4O4 — CID 90227240

IUPAC1-cyclopentyl-3-(3,5-dinitrophenyl)-2H-imidazole
SMILESO=[N+]([O-])c1cc(N2C=CN(C3CCCC3)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N4O4/c19-17(20)13-7-12(8-14(9-13)18(21)22)16-6-5-15(10-16)11-3-1-2-4-11/h5-9,11H,1-4,10H2
InChIKeyXPUWPNFZLCGBNB-UHFFFAOYSA-N
MW304.31 g/mol
LogP3.00
Rot. Bonds4

About 1-cyclopentyl-3-(3,5-dinitrophenyl)-2H-imidazole

1-cyclopentyl-3-(3,5-dinitrophenyl)-2H-imidazole (PubChem CID 90227240) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is 1-cyclopentyl-3-(3,5-dinitrophenyl)-2H-imidazole.

Molecular Properties

Compound Name1-cyclopentyl-3-(3,5-dinitrophenyl)-2H-imidazole
PubChem CID90227240
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name1-cyclopentyl-3-(3,5-dinitrophenyl)-2H-imidazole
SMILESO=[N+]([O-])c1cc(N2C=CN(C3CCCC3)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N4O4/c19-17(20)13-7-12(8-14(9-13)18(21)22)16-6-5-15(10-16)11-3-1-2-4-11/h5-9,11H,1-4,10H2
InChIKeyXPUWPNFZLCGBNB-UHFFFAOYSA-N
XLogP3.00
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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CID 2245221
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CID 97076301
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CID 49223162
N-ethyl-3-(2-methylpiperidin-1-yl)-5-nitroaniline
CID 80766851
2-[1-(3-methyl-5-nitrophenyl)piperidin-2-yl]ethanamine
CID 112649492
1-cyclohexyl-5-[(3,5-dinitrophenyl)methylselanyl]tetrazole
CID 90683071
1-cyclohexyl-3-methyl-5-nitropyrrolo[2,3-b]pyridine
CID 169173154
1-cyclohexyl-2-(2,4-dinitrophenyl)-3,3-dimethyldiaziridine
CID 134868283

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-(3,5-dinitrophenyl)-2H-imidazole?
The IUPAC name of 1-cyclopentyl-3-(3,5-dinitrophenyl)-2H-imidazole (CID 90227240) is 1-cyclopentyl-3-(3,5-dinitrophenyl)-2H-imidazole.
What is the SMILES notation for 1-cyclopentyl-3-(3,5-dinitrophenyl)-2H-imidazole?
The canonical SMILES for 1-cyclopentyl-3-(3,5-dinitrophenyl)-2H-imidazole is O=[N+]([O-])c1cc(N2C=CN(C3CCCC3)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-cyclopentyl-3-(3,5-dinitrophenyl)-2H-imidazole?
The InChIKey is XPUWPNFZLCGBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c19-17(20)13-7-12(8-14(9-13)18(21)22)16-6-5-15(10-16)11-3-1-2-4-11/h5-9,11H,1-4,10H2.
What are the key properties of 1-cyclopentyl-3-(3,5-dinitrophenyl)-2H-imidazole?
1-cyclopentyl-3-(3,5-dinitrophenyl)-2H-imidazole has a molecular weight of 304.31 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-(3,5-dinitrophenyl)-2H-imidazole is sourced from PubChem (CID 90227240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).