2-ethyl-1-(4-nitro-3-propoxyphenyl)imidazole

C14H17N3O3 — CID 63812174

IUPAC2-ethyl-1-(4-nitro-3-propoxyphenyl)imidazole
SMILESCCCOc1cc(-n2ccnc2CC)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3/c1-3-9-20-13-10-11(5-6-12(13)17(18)19)16-8-7-15-14(16)4-2/h5-8,10H,3-4,9H2,1-2H3
InChIKeyXJQNVLPUGRIBRS-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.13
Rot. Bonds6

About 2-ethyl-1-(4-nitro-3-propoxyphenyl)imidazole

2-ethyl-1-(4-nitro-3-propoxyphenyl)imidazole (PubChem CID 63812174) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-ethyl-1-(4-nitro-3-propoxyphenyl)imidazole.

Molecular Properties

Compound Name2-ethyl-1-(4-nitro-3-propoxyphenyl)imidazole
PubChem CID63812174
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-ethyl-1-(4-nitro-3-propoxyphenyl)imidazole
SMILESCCCOc1cc(-n2ccnc2CC)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3/c1-3-9-20-13-10-11(5-6-12(13)17(18)19)16-8-7-15-14(16)4-2/h5-8,10H,3-4,9H2,1-2H3
InChIKeyXJQNVLPUGRIBRS-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
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

1-(3-ethoxy-4-nitrophenyl)-2-ethylimidazole
CID 55238459
1-(4-nitro-3-propoxyphenyl)-1,2,4-triazole
CID 63812476
1-(3-methoxy-4-nitrophenyl)-2-methylimidazole
CID 11424789
1-(4-nitro-3-propoxyphenyl)piperidin-4-amine
CID 63671337
4-(bromomethyl)-1-nitro-2-propoxybenzene
CID 62114866
2,2-dimethyl-1-(4-nitro-3-propoxyphenyl)piperazine
CID 65462007
5-methyl-1-(4-nitro-3-propoxyphenyl)piperidin-3-amine
CID 79994363
6-(2-ethylimidazol-1-yl)-3-nitropyridine-2-carbonitrile
CID 103473397
4-(2-ethylimidazol-1-yl)-N,N-dimethyl-3-nitrobenzamide
CID 82990561
2-(2-ethylimidazol-1-yl)-5-nitroaniline
CID 55080396
4-nitro-N-pentyl-3-propoxyaniline
CID 63669901
4-azido-1-nitro-2-propoxybenzene
CID 80583524

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(4-nitro-3-propoxyphenyl)imidazole?
The IUPAC name of 2-ethyl-1-(4-nitro-3-propoxyphenyl)imidazole (CID 63812174) is 2-ethyl-1-(4-nitro-3-propoxyphenyl)imidazole.
What is the SMILES notation for 2-ethyl-1-(4-nitro-3-propoxyphenyl)imidazole?
The canonical SMILES for 2-ethyl-1-(4-nitro-3-propoxyphenyl)imidazole is CCCOc1cc(-n2ccnc2CC)ccc1[N+](=O)[O-].
What is the InChIKey of 2-ethyl-1-(4-nitro-3-propoxyphenyl)imidazole?
The InChIKey is XJQNVLPUGRIBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-3-9-20-13-10-11(5-6-12(13)17(18)19)16-8-7-15-14(16)4-2/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of 2-ethyl-1-(4-nitro-3-propoxyphenyl)imidazole?
2-ethyl-1-(4-nitro-3-propoxyphenyl)imidazole has a molecular weight of 275.31 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(4-nitro-3-propoxyphenyl)imidazole is sourced from PubChem (CID 63812174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).