1-benzyl-2-[(Z)-2-(furan-2-yl)-1-nitroethenyl]-4,5-dihydroimidazole;hydrochloride

C16H16ClN3O3 — CID 25208081

IUPAC1-benzyl-2-[(Z)-2-(furan-2-yl)-1-nitroethenyl]-4,5-dihydroimidazole;hydrochloride
SMILESCl.O=[N+]([O-])/C(=C\c1ccco1)C1=NCCN1Cc1ccccc1
InChIInChI=1S/C16H15N3O3.ClH/c20-19(21)15(11-14-7-4-10-22-14)16-17-8-9-18(16)12-13-5-2-1-3-6-13;/h1-7,10-11H,8-9,12H2;1H/b15-11-;
InChIKeyMGBOAOPWDNNYBS-PNCOJPCNSA-N
MW333.78 g/mol
LogP3.23
Rot. Bonds5

About 1-benzyl-2-[(Z)-2-(furan-2-yl)-1-nitroethenyl]-4,5-dihydroimidazole;hydrochloride

1-benzyl-2-[(Z)-2-(furan-2-yl)-1-nitroethenyl]-4,5-dihydroimidazole;hydrochloride (PubChem CID 25208081) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is 1-benzyl-2-[(Z)-2-(furan-2-yl)-1-nitroethenyl]-4,5-dihydroimidazole;hydrochloride.

Molecular Properties

Compound Name1-benzyl-2-[(Z)-2-(furan-2-yl)-1-nitroethenyl]-4,5-dihydroimidazole;hydrochloride
PubChem CID25208081
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name1-benzyl-2-[(Z)-2-(furan-2-yl)-1-nitroethenyl]-4,5-dihydroimidazole;hydrochloride
SMILESCl.O=[N+]([O-])/C(=C\c1ccco1)C1=NCCN1Cc1ccccc1
InChIInChI=1S/C16H15N3O3.ClH/c20-19(21)15(11-14-7-4-10-22-14)16-17-8-9-18(16)12-13-5-2-1-3-6-13;/h1-7,10-11H,8-9,12H2;1H/b15-11-;
InChIKeyMGBOAOPWDNNYBS-PNCOJPCNSA-N
XLogP3.23
TPSA71.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 53.23
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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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[(Z)-2-(furan-2-yl)-1-nitroethenyl]-4,5-dihydroimidazole;hydrochloride?
The IUPAC name of 1-benzyl-2-[(Z)-2-(furan-2-yl)-1-nitroethenyl]-4,5-dihydroimidazole;hydrochloride (CID 25208081) is 1-benzyl-2-[(Z)-2-(furan-2-yl)-1-nitroethenyl]-4,5-dihydroimidazole;hydrochloride.
What is the SMILES notation for 1-benzyl-2-[(Z)-2-(furan-2-yl)-1-nitroethenyl]-4,5-dihydroimidazole;hydrochloride?
The canonical SMILES for 1-benzyl-2-[(Z)-2-(furan-2-yl)-1-nitroethenyl]-4,5-dihydroimidazole;hydrochloride is Cl.O=[N+]([O-])/C(=C\c1ccco1)C1=NCCN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-[(Z)-2-(furan-2-yl)-1-nitroethenyl]-4,5-dihydroimidazole;hydrochloride?
The InChIKey is MGBOAOPWDNNYBS-PNCOJPCNSA-N. The full InChI is InChI=1S/C16H15N3O3.ClH/c20-19(21)15(11-14-7-4-10-22-14)16-17-8-9-18(16)12-13-5-2-1-3-6-13;/h1-7,10-11H,8-9,12H2;1H/b15-11-;.
What are the key properties of 1-benzyl-2-[(Z)-2-(furan-2-yl)-1-nitroethenyl]-4,5-dihydroimidazole;hydrochloride?
1-benzyl-2-[(Z)-2-(furan-2-yl)-1-nitroethenyl]-4,5-dihydroimidazole;hydrochloride has a molecular weight of 333.78 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[(Z)-2-(furan-2-yl)-1-nitroethenyl]-4,5-dihydroimidazole;hydrochloride is sourced from PubChem (CID 25208081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).