(E)-N-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]-1-(5-nitrofuran-2-yl)methanimine

C21H17ClN4O3 — CID 15034565

IUPAC(E)-N-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]-1-(5-nitrofuran-2-yl)methanimine
SMILESCc1cc2nc(/N=C/c3ccc([N+](=O)[O-])o3)n(Cc3ccc(Cl)cc3)c2cc1C
InChIInChI=1S/C21H17ClN4O3/c1-13-9-18-19(10-14(13)2)25(12-15-3-5-16(22)6-4-15)21(24-18)23-11-17-7-8-20(29-17)26(27)28/h3-11H,12H2,1-2H3/b23-11+
InChIKeyDQIXWUPQUMGBJF-FOKLQQMPSA-N
MW408.85 g/mol
LogP5.61
Rot. Bonds5

About (E)-N-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]-1-(5-nitrofuran-2-yl)methanimine

(E)-N-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]-1-(5-nitrofuran-2-yl)methanimine (PubChem CID 15034565) has the molecular formula C21H17ClN4O3 and a molecular weight of 408.85 g/mol. Its IUPAC name is (E)-N-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]-1-(5-nitrofuran-2-yl)methanimine.

Molecular Properties

Compound Name(E)-N-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]-1-(5-nitrofuran-2-yl)methanimine
PubChem CID15034565
Molecular FormulaC21H17ClN4O3
Molecular Weight408.85 g/mol
Exact Mass408.10
IUPAC Name(E)-N-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]-1-(5-nitrofuran-2-yl)methanimine
SMILESCc1cc2nc(/N=C/c3ccc([N+](=O)[O-])o3)n(Cc3ccc(Cl)cc3)c2cc1C
InChIInChI=1S/C21H17ClN4O3/c1-13-9-18-19(10-14(13)2)25(12-15-3-5-16(22)6-4-15)21(24-18)23-11-17-7-8-20(29-17)26(27)28/h3-11H,12H2,1-2H3/b23-11+
InChIKeyDQIXWUPQUMGBJF-FOKLQQMPSA-N
XLogP5.61
TPSA86.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.85
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 (E)-N-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]-1-(5-nitrofuran-2-yl)methanimine?
The IUPAC name of (E)-N-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]-1-(5-nitrofuran-2-yl)methanimine (CID 15034565) is (E)-N-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]-1-(5-nitrofuran-2-yl)methanimine.
What is the SMILES notation for (E)-N-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]-1-(5-nitrofuran-2-yl)methanimine?
The canonical SMILES for (E)-N-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]-1-(5-nitrofuran-2-yl)methanimine is Cc1cc2nc(/N=C/c3ccc([N+](=O)[O-])o3)n(Cc3ccc(Cl)cc3)c2cc1C.
What is the InChIKey of (E)-N-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]-1-(5-nitrofuran-2-yl)methanimine?
The InChIKey is DQIXWUPQUMGBJF-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H17ClN4O3/c1-13-9-18-19(10-14(13)2)25(12-15-3-5-16(22)6-4-15)21(24-18)23-11-17-7-8-20(29-17)26(27)28/h3-11H,12H2,1-2H3/b23-11+.
What are the key properties of (E)-N-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]-1-(5-nitrofuran-2-yl)methanimine?
(E)-N-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]-1-(5-nitrofuran-2-yl)methanimine has a molecular weight of 408.85 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]-1-(5-nitrofuran-2-yl)methanimine is sourced from PubChem (CID 15034565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).