2-[4-(3-nitrophenyl)-1-benzofuran-2-yl]-4,5-dihydro-1H-imidazole

C17H13N3O3 — CID 22083529

IUPAC2-[4-(3-nitrophenyl)-1-benzofuran-2-yl]-4,5-dihydro-1H-imidazole
SMILESO=[N+]([O-])c1cccc(-c2cccc3oc(C4=NCCN4)cc23)c1
InChIInChI=1S/C17H13N3O3/c21-20(22)12-4-1-3-11(9-12)13-5-2-6-15-14(13)10-16(23-15)17-18-7-8-19-17/h1-6,9-10H,7-8H2,(H,18,19)
InChIKeyHHQHLGLWTLTIAE-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.36
Rot. Bonds3

About 2-[4-(3-nitrophenyl)-1-benzofuran-2-yl]-4,5-dihydro-1H-imidazole

2-[4-(3-nitrophenyl)-1-benzofuran-2-yl]-4,5-dihydro-1H-imidazole (PubChem CID 22083529) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-[4-(3-nitrophenyl)-1-benzofuran-2-yl]-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name2-[4-(3-nitrophenyl)-1-benzofuran-2-yl]-4,5-dihydro-1H-imidazole
PubChem CID22083529
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name2-[4-(3-nitrophenyl)-1-benzofuran-2-yl]-4,5-dihydro-1H-imidazole
SMILESO=[N+]([O-])c1cccc(-c2cccc3oc(C4=NCCN4)cc23)c1
InChIInChI=1S/C17H13N3O3/c21-20(22)12-4-1-3-11(9-12)13-5-2-6-15-14(13)10-16(23-15)17-18-7-8-19-17/h1-6,9-10H,7-8H2,(H,18,19)
InChIKeyHHQHLGLWTLTIAE-UHFFFAOYSA-N
XLogP3.36
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.36
H-Bond Donors ≤ 51
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-[7-(3-nitrophenyl)-2-benzofuran-1-yl]-4,5-dihydro-1H-imidazole
CID 57447537
3-(4,5-dihydro-1H-imidazol-2-yl)-6-nitro-1,2-benzoxazole;hydrochloride
CID 12786139
2-[3-(2-methoxyethoxy)-4-(3-nitrophenyl)naphthalen-2-yl]-4,5-dihydro-1H-imidazole;hydrochloride
CID 18476254
2-[5-(3-methoxyphenyl)-1-benzofuran-2-yl]-4,5-dihydro-1H-imidazole
CID 18476286
2-[2-[4-(5-chlorothiophen-2-yl)-1-benzofuran-2-yl]phenyl]-4,5-dihydro-1H-imidazole
CID 54031996
2-[3-butoxy-4-chloro-7-(3-nitrophenyl)naphthalen-2-yl]-4,5-dihydro-1H-imidazole
CID 22083517
2-fluoro-3-(3-nitrophenyl)pyridine
CID 125425503
N-(3-nitrophenyl)-4,5-dihydro-1H-imidazol-2-amine
CID 15937972
2-[4-[(3-nitrophenyl)methoxy]phenyl]-4,5-dihydro-1H-imidazole
CID 82251895
2-[4-(2-methoxy-3-nitrophenyl)phenyl]-4,5-dihydro-1H-imidazole
CID 59615691
2-(2-nitrophenyl)-4,5-dihydro-1H-imidazole
CID 10877953
2-[3-fluoro-4-(3-nitrophenoxy)phenyl]-4,5-dihydro-1H-imidazole
CID 82252404

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-nitrophenyl)-1-benzofuran-2-yl]-4,5-dihydro-1H-imidazole?
The IUPAC name of 2-[4-(3-nitrophenyl)-1-benzofuran-2-yl]-4,5-dihydro-1H-imidazole (CID 22083529) is 2-[4-(3-nitrophenyl)-1-benzofuran-2-yl]-4,5-dihydro-1H-imidazole.
What is the SMILES notation for 2-[4-(3-nitrophenyl)-1-benzofuran-2-yl]-4,5-dihydro-1H-imidazole?
The canonical SMILES for 2-[4-(3-nitrophenyl)-1-benzofuran-2-yl]-4,5-dihydro-1H-imidazole is O=[N+]([O-])c1cccc(-c2cccc3oc(C4=NCCN4)cc23)c1.
What is the InChIKey of 2-[4-(3-nitrophenyl)-1-benzofuran-2-yl]-4,5-dihydro-1H-imidazole?
The InChIKey is HHQHLGLWTLTIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c21-20(22)12-4-1-3-11(9-12)13-5-2-6-15-14(13)10-16(23-15)17-18-7-8-19-17/h1-6,9-10H,7-8H2,(H,18,19).
What are the key properties of 2-[4-(3-nitrophenyl)-1-benzofuran-2-yl]-4,5-dihydro-1H-imidazole?
2-[4-(3-nitrophenyl)-1-benzofuran-2-yl]-4,5-dihydro-1H-imidazole has a molecular weight of 307.31 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-nitrophenyl)-1-benzofuran-2-yl]-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 22083529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).