5,6-dimethyl-1-[(5-nitrofuran-2-yl)methyl]benzimidazole

C14H13N3O3 — CID 115582512

IUPAC5,6-dimethyl-1-[(5-nitrofuran-2-yl)methyl]benzimidazole
SMILESCc1cc2ncn(Cc3ccc([N+](=O)[O-])o3)c2cc1C
InChIInChI=1S/C14H13N3O3/c1-9-5-12-13(6-10(9)2)16(8-15-12)7-11-3-4-14(20-11)17(18)19/h3-6,8H,7H2,1-2H3
InChIKeyJMMCYEJEUUXMOA-UHFFFAOYSA-N
MW271.28 g/mol
LogP3.20
Rot. Bonds3

About 5,6-dimethyl-1-[(5-nitrofuran-2-yl)methyl]benzimidazole

5,6-dimethyl-1-[(5-nitrofuran-2-yl)methyl]benzimidazole (PubChem CID 115582512) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 5,6-dimethyl-1-[(5-nitrofuran-2-yl)methyl]benzimidazole.

Molecular Properties

Compound Name5,6-dimethyl-1-[(5-nitrofuran-2-yl)methyl]benzimidazole
PubChem CID115582512
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name5,6-dimethyl-1-[(5-nitrofuran-2-yl)methyl]benzimidazole
SMILESCc1cc2ncn(Cc3ccc([N+](=O)[O-])o3)c2cc1C
InChIInChI=1S/C14H13N3O3/c1-9-5-12-13(6-10(9)2)16(8-15-12)7-11-3-4-14(20-11)17(18)19/h3-6,8H,7H2,1-2H3
InChIKeyJMMCYEJEUUXMOA-UHFFFAOYSA-N
XLogP3.20
TPSA74.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.20
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

(Z)-N-(5,6-dimethylbenzimidazol-1-yl)-1-(5-nitrofuran-2-yl)methanimine
CID 5413544
4-methyl-1-[(5-nitrofuran-2-yl)methyl]pyridin-2-one
CID 116622628
6-methyl-1-[(5-nitrofuran-2-yl)methyl]indole
CID 116546889
1-ethyl-3-[(5-nitrofuran-2-yl)methyl]imidazol-2-one
CID 116624377
1-[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]-5-methylfuran-2-yl]-N-methylmethanamine
CID 62449258
(2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(3-nitropyrazol-1-yl)propan-2-ol
CID 99816161
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5,6-dimethylbenzimidazole
CID 115582509
6-fluoro-1-[(5-nitrofuran-2-yl)methyl]indole
CID 116619759
1-[(2,4-dichlorophenyl)methyl]-5,6-dimethylbenzimidazole
CID 962381
2-chloro-5-[(5,6-dimethylbenzimidazol-1-yl)methyl]aniline
CID 43349889
1-[(6-chloro-2-pyridinyl)methyl]-5,6-dimethylbenzimidazole
CID 79240743
2-methoxy-6-methyl-3-[(5-nitrofuran-2-yl)methyl]pyrimidin-4-one
CID 79376118

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-1-[(5-nitrofuran-2-yl)methyl]benzimidazole?
The IUPAC name of 5,6-dimethyl-1-[(5-nitrofuran-2-yl)methyl]benzimidazole (CID 115582512) is 5,6-dimethyl-1-[(5-nitrofuran-2-yl)methyl]benzimidazole.
What is the SMILES notation for 5,6-dimethyl-1-[(5-nitrofuran-2-yl)methyl]benzimidazole?
The canonical SMILES for 5,6-dimethyl-1-[(5-nitrofuran-2-yl)methyl]benzimidazole is Cc1cc2ncn(Cc3ccc([N+](=O)[O-])o3)c2cc1C.
What is the InChIKey of 5,6-dimethyl-1-[(5-nitrofuran-2-yl)methyl]benzimidazole?
The InChIKey is JMMCYEJEUUXMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-9-5-12-13(6-10(9)2)16(8-15-12)7-11-3-4-14(20-11)17(18)19/h3-6,8H,7H2,1-2H3.
What are the key properties of 5,6-dimethyl-1-[(5-nitrofuran-2-yl)methyl]benzimidazole?
5,6-dimethyl-1-[(5-nitrofuran-2-yl)methyl]benzimidazole has a molecular weight of 271.28 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-1-[(5-nitrofuran-2-yl)methyl]benzimidazole is sourced from PubChem (CID 115582512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).