5,6-dichloro-2-(5-methylfuran-2-yl)-1-[(3-nitrophenyl)methyl]benzimidazole

C19H13Cl2N3O3 — CID 129161872

IUPAC5,6-dichloro-2-(5-methylfuran-2-yl)-1-[(3-nitrophenyl)methyl]benzimidazole
SMILESCc1ccc(-c2nc3cc(Cl)c(Cl)cc3n2Cc2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C19H13Cl2N3O3/c1-11-5-6-18(27-11)19-22-16-8-14(20)15(21)9-17(16)23(19)10-12-3-2-4-13(7-12)24(25)26/h2-9H,10H2,1H3
InChIKeyVMINHDGKYZXZCV-UHFFFAOYSA-N
MW402.24 g/mol
LogP5.87
Rot. Bonds4

About 5,6-dichloro-2-(5-methylfuran-2-yl)-1-[(3-nitrophenyl)methyl]benzimidazole

5,6-dichloro-2-(5-methylfuran-2-yl)-1-[(3-nitrophenyl)methyl]benzimidazole (PubChem CID 129161872) has the molecular formula C19H13Cl2N3O3 and a molecular weight of 402.24 g/mol. Its IUPAC name is 5,6-dichloro-2-(5-methylfuran-2-yl)-1-[(3-nitrophenyl)methyl]benzimidazole.

Molecular Properties

Compound Name5,6-dichloro-2-(5-methylfuran-2-yl)-1-[(3-nitrophenyl)methyl]benzimidazole
PubChem CID129161872
Molecular FormulaC19H13Cl2N3O3
Molecular Weight402.24 g/mol
Exact Mass401.03
IUPAC Name5,6-dichloro-2-(5-methylfuran-2-yl)-1-[(3-nitrophenyl)methyl]benzimidazole
SMILESCc1ccc(-c2nc3cc(Cl)c(Cl)cc3n2Cc2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C19H13Cl2N3O3/c1-11-5-6-18(27-11)19-22-16-8-14(20)15(21)9-17(16)23(19)10-12-3-2-4-13(7-12)24(25)26/h2-9H,10H2,1H3
InChIKeyVMINHDGKYZXZCV-UHFFFAOYSA-N
XLogP5.87
TPSA74.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.24
LogP ≤ 55.87
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

5,6-dichloro-1-[(4-chlorophenyl)methyl]-2-(5-methylfuran-2-yl)benzimidazole
CID 129161938
2-methyl-1-[(3-nitrophenyl)methyl]benzimidazole
CID 78906418
1-[(4-methoxyphenyl)methyl]-2-(5-methylfuran-2-yl)benzimidazole
CID 129161888
5,6-dichloro-1-[(4-nitrophenyl)methyl]-2-(1,1,2-trifluoroethyl)benzimidazole
CID 143210801
5,6-dichloro-2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]benzimidazole
CID 163409698
1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol
CID 90709675
N-[(5-methylfuran-2-yl)methyl]-1-(3-nitrophenyl)methanamine
CID 62504349
[5-[5,6-dichloro-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid
CID 22459930
3-[5,6-dichloro-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1H-pyridin-2-one
CID 1471042
3-benzyl-8-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-7-methylpurine-2,6-dione
CID 3938268
5,6-dichloro-1-methyl-2-(2-nitrophenyl)benzimidazole
CID 134103285
5-fluoro-1-[(3-nitrophenyl)methyl]indole-2-carboxylic acid
CID 22310932

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-(5-methylfuran-2-yl)-1-[(3-nitrophenyl)methyl]benzimidazole?
The IUPAC name of 5,6-dichloro-2-(5-methylfuran-2-yl)-1-[(3-nitrophenyl)methyl]benzimidazole (CID 129161872) is 5,6-dichloro-2-(5-methylfuran-2-yl)-1-[(3-nitrophenyl)methyl]benzimidazole.
What is the SMILES notation for 5,6-dichloro-2-(5-methylfuran-2-yl)-1-[(3-nitrophenyl)methyl]benzimidazole?
The canonical SMILES for 5,6-dichloro-2-(5-methylfuran-2-yl)-1-[(3-nitrophenyl)methyl]benzimidazole is Cc1ccc(-c2nc3cc(Cl)c(Cl)cc3n2Cc2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of 5,6-dichloro-2-(5-methylfuran-2-yl)-1-[(3-nitrophenyl)methyl]benzimidazole?
The InChIKey is VMINHDGKYZXZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N3O3/c1-11-5-6-18(27-11)19-22-16-8-14(20)15(21)9-17(16)23(19)10-12-3-2-4-13(7-12)24(25)26/h2-9H,10H2,1H3.
What are the key properties of 5,6-dichloro-2-(5-methylfuran-2-yl)-1-[(3-nitrophenyl)methyl]benzimidazole?
5,6-dichloro-2-(5-methylfuran-2-yl)-1-[(3-nitrophenyl)methyl]benzimidazole has a molecular weight of 402.24 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-(5-methylfuran-2-yl)-1-[(3-nitrophenyl)methyl]benzimidazole is sourced from PubChem (CID 129161872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).