5-[3-(2-nitrophenoxy)propyl]-1H-imidazole

C12H13N3O3 — CID 173130185

IUPAC5-[3-(2-nitrophenoxy)propyl]-1H-imidazole
SMILESO=[N+]([O-])c1ccccc1OCCCc1cnc[nH]1
InChIInChI=1S/C12H13N3O3/c16-15(17)11-5-1-2-6-12(11)18-7-3-4-10-8-13-9-14-10/h1-2,5-6,8-9H,3-4,7H2,(H,13,14)
InChIKeyKLZJPKSMZKBKCW-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.33
Rot. Bonds6

About 5-[3-(2-nitrophenoxy)propyl]-1H-imidazole

5-[3-(2-nitrophenoxy)propyl]-1H-imidazole (PubChem CID 173130185) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 5-[3-(2-nitrophenoxy)propyl]-1H-imidazole.

Molecular Properties

Compound Name5-[3-(2-nitrophenoxy)propyl]-1H-imidazole
PubChem CID173130185
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name5-[3-(2-nitrophenoxy)propyl]-1H-imidazole
SMILESO=[N+]([O-])c1ccccc1OCCCc1cnc[nH]1
InChIInChI=1S/C12H13N3O3/c16-15(17)11-5-1-2-6-12(11)18-7-3-4-10-8-13-9-14-10/h1-2,5-6,8-9H,3-4,7H2,(H,13,14)
InChIKeyKLZJPKSMZKBKCW-UHFFFAOYSA-N
XLogP2.33
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

5-[3-(2-phenoxyphenoxy)propyl]-1H-imidazole
CID 67692655
2-[2-(2-nitrophenoxy)ethyl]pyridine
CID 68857749
3-(2-nitrophenoxy)propan-1-ol
CID 18791292
1-nitro-2-[2-[2-(2-nitrophenoxy)ethoxy]ethoxy]benzene
CID 2748735
5-(2-nitrophenoxy)pentanoic acid
CID 28971679
11-(2-nitrophenoxy)undecan-1-amine
CID 25180908
1-(2-ethoxyethoxy)-2-nitrobenzene
CID 23347822
trimethyl-[3-(2-nitrophenoxy)propyl]azanium
CID 57430028
1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-nitrobenzene
CID 15105139
5-(2-nitrophenoxy)pentanenitrile
CID 60645555
N-[2-(1H-imidazol-5-yl)ethyl]-3-methoxy-4-nitroaniline
CID 65231944
1-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-3-(2-nitrophenyl)propan-2-one
CID 159470931

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-nitrophenoxy)propyl]-1H-imidazole?
The IUPAC name of 5-[3-(2-nitrophenoxy)propyl]-1H-imidazole (CID 173130185) is 5-[3-(2-nitrophenoxy)propyl]-1H-imidazole.
What is the SMILES notation for 5-[3-(2-nitrophenoxy)propyl]-1H-imidazole?
The canonical SMILES for 5-[3-(2-nitrophenoxy)propyl]-1H-imidazole is O=[N+]([O-])c1ccccc1OCCCc1cnc[nH]1.
What is the InChIKey of 5-[3-(2-nitrophenoxy)propyl]-1H-imidazole?
The InChIKey is KLZJPKSMZKBKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c16-15(17)11-5-1-2-6-12(11)18-7-3-4-10-8-13-9-14-10/h1-2,5-6,8-9H,3-4,7H2,(H,13,14).
What are the key properties of 5-[3-(2-nitrophenoxy)propyl]-1H-imidazole?
5-[3-(2-nitrophenoxy)propyl]-1H-imidazole has a molecular weight of 247.25 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-nitrophenoxy)propyl]-1H-imidazole is sourced from PubChem (CID 173130185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).