1-[[2-(5-nitro-1-benzofuran-2-yl)phenyl]methyl]imidazole

C18H13N3O3 — CID 21277826

IUPAC1-[[2-(5-nitro-1-benzofuran-2-yl)phenyl]methyl]imidazole
SMILESO=[N+]([O-])c1ccc2oc(-c3ccccc3Cn3ccnc3)cc2c1
InChIInChI=1S/C18H13N3O3/c22-21(23)15-5-6-17-14(9-15)10-18(24-17)16-4-2-1-3-13(16)11-20-8-7-19-12-20/h1-10,12H,11H2
InChIKeyGIDAMCUPCLQTSK-UHFFFAOYSA-N
MW319.32 g/mol
LogP4.25
Rot. Bonds4

About 1-[[2-(5-nitro-1-benzofuran-2-yl)phenyl]methyl]imidazole

1-[[2-(5-nitro-1-benzofuran-2-yl)phenyl]methyl]imidazole (PubChem CID 21277826) has the molecular formula C18H13N3O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is 1-[[2-(5-nitro-1-benzofuran-2-yl)phenyl]methyl]imidazole.

Molecular Properties

Compound Name1-[[2-(5-nitro-1-benzofuran-2-yl)phenyl]methyl]imidazole
PubChem CID21277826
Molecular FormulaC18H13N3O3
Molecular Weight319.32 g/mol
Exact Mass319.10
IUPAC Name1-[[2-(5-nitro-1-benzofuran-2-yl)phenyl]methyl]imidazole
SMILESO=[N+]([O-])c1ccc2oc(-c3ccccc3Cn3ccnc3)cc2c1
InChIInChI=1S/C18H13N3O3/c22-21(23)15-5-6-17-14(9-15)10-18(24-17)16-4-2-1-3-13(16)11-20-8-7-19-12-20/h1-10,12H,11H2
InChIKeyGIDAMCUPCLQTSK-UHFFFAOYSA-N
XLogP4.25
TPSA74.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 54.25
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-[(4-nitro-2-phenylsulfanylphenyl)methyl]imidazole
CID 46867547
2-[5-(5-nitro-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]phenol
CID 137155312
1-[2-(2-nitrophenyl)ethyl]imidazole
CID 63811296
N-(2-imidazol-1-ylethyl)-6-nitroquinolin-2-amine
CID 61324302
(2R)-N-[2-(imidazol-1-ylmethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 52502947
2-(4-aminophenyl)-1-benzofuran-5-amine;5-nitro-2-(4-nitrophenyl)-1-benzofuran
CID 157129388
5-(imidazol-1-ylmethyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole
CID 46398110
2-(1-benzofuran-2-yl)-5-nitro-1H-indole
CID 131869216
2-(4-nitrophenyl)-1-benzofuran
CID 638459
6-(imidazol-1-ylmethyl)-4-(3-nitrophenyl)-1,3-benzothiazol-2-amine;hydrochloride
CID 86630332
4-(imidazol-1-ylmethyl)-1-(4-nitrophenyl)imidazole
CID 141054735
2-(4-ethylsulfanylphenyl)-5-nitro-1-benzofuran
CID 14593090

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(5-nitro-1-benzofuran-2-yl)phenyl]methyl]imidazole?
The IUPAC name of 1-[[2-(5-nitro-1-benzofuran-2-yl)phenyl]methyl]imidazole (CID 21277826) is 1-[[2-(5-nitro-1-benzofuran-2-yl)phenyl]methyl]imidazole.
What is the SMILES notation for 1-[[2-(5-nitro-1-benzofuran-2-yl)phenyl]methyl]imidazole?
The canonical SMILES for 1-[[2-(5-nitro-1-benzofuran-2-yl)phenyl]methyl]imidazole is O=[N+]([O-])c1ccc2oc(-c3ccccc3Cn3ccnc3)cc2c1.
What is the InChIKey of 1-[[2-(5-nitro-1-benzofuran-2-yl)phenyl]methyl]imidazole?
The InChIKey is GIDAMCUPCLQTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3/c22-21(23)15-5-6-17-14(9-15)10-18(24-17)16-4-2-1-3-13(16)11-20-8-7-19-12-20/h1-10,12H,11H2.
What are the key properties of 1-[[2-(5-nitro-1-benzofuran-2-yl)phenyl]methyl]imidazole?
1-[[2-(5-nitro-1-benzofuran-2-yl)phenyl]methyl]imidazole has a molecular weight of 319.32 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(5-nitro-1-benzofuran-2-yl)phenyl]methyl]imidazole is sourced from PubChem (CID 21277826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).