2-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1H-benzimidazole

C16H15N3O4 — CID 785635

IUPAC2-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1H-benzimidazole
SMILESCOc1cc(Cc2nc3ccccc3[nH]2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H15N3O4/c1-22-14-7-10(13(19(20)21)9-15(14)23-2)8-16-17-11-5-3-4-6-12(11)18-16/h3-7,9H,8H2,1-2H3,(H,17,18)
InChIKeyJOLOHCVYUNDOIF-UHFFFAOYSA-N
MW313.31 g/mol
LogP3.08
Rot. Bonds5

About 2-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1H-benzimidazole

2-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1H-benzimidazole (PubChem CID 785635) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is 2-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1H-benzimidazole
PubChem CID785635
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name2-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1H-benzimidazole
SMILESCOc1cc(Cc2nc3ccccc3[nH]2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H15N3O4/c1-22-14-7-10(13(19(20)21)9-15(14)23-2)8-16-17-11-5-3-4-6-12(11)18-16/h3-7,9H,8H2,1-2H3,(H,17,18)
InChIKeyJOLOHCVYUNDOIF-UHFFFAOYSA-N
XLogP3.08
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.08
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-(4,5-dimethoxy-2-nitrophenyl)-1H-benzimidazole
CID 671086
2-[(2,6-dimethoxyphenyl)methyl]-1H-benzimidazole
CID 139695649
2-(2-bromo-5,6-dimethoxy-3-nitrophenyl)-1H-benzimidazole
CID 168554064
N-(1H-benzimidazol-2-ylmethyl)-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 35385496
1H-benzimidazol-2-yl-(3,4-dimethoxy-5-nitrophenyl)methanol
CID 21459115
N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 52688566
1-(2-methoxyphenyl)-N-methyl-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]methanamine
CID 167928952
N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 6031902
(4,5-dimethoxy-2-nitrophenyl)methyl-trimethylsilane
CID 14108631
zinc;bis(1H-benzimidazol-2-ylmethanol);dinitrate;hydrate
CID 139071089
2-benzyl-5,6-dimethoxy-1H-benzimidazole
CID 39158335
2-[(2,5-dimethylphenyl)methyl]-1H-benzimidazole
CID 62537868

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1H-benzimidazole?
The IUPAC name of 2-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1H-benzimidazole (CID 785635) is 2-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1H-benzimidazole?
The canonical SMILES for 2-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1H-benzimidazole is COc1cc(Cc2nc3ccccc3[nH]2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1H-benzimidazole?
The InChIKey is JOLOHCVYUNDOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-22-14-7-10(13(19(20)21)9-15(14)23-2)8-16-17-11-5-3-4-6-12(11)18-16/h3-7,9H,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1H-benzimidazole?
2-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1H-benzimidazole has a molecular weight of 313.31 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1H-benzimidazole is sourced from PubChem (CID 785635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).