1H-benzimidazol-2-yl-(3,4-dimethoxy-5-nitrophenyl)methanol

C16H15N3O5 — CID 21459115

IUPAC1H-benzimidazol-2-yl-(3,4-dimethoxy-5-nitrophenyl)methanol
SMILESCOc1cc(C(O)c2nc3ccccc3[nH]2)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C16H15N3O5/c1-23-13-8-9(7-12(19(21)22)15(13)24-2)14(20)16-17-10-5-3-4-6-11(10)18-16/h3-8,14,20H,1-2H3,(H,17,18)
InChIKeyAZBGHCITBXXXSK-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.57
Rot. Bonds5

About 1H-benzimidazol-2-yl-(3,4-dimethoxy-5-nitrophenyl)methanol

1H-benzimidazol-2-yl-(3,4-dimethoxy-5-nitrophenyl)methanol (PubChem CID 21459115) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl-(3,4-dimethoxy-5-nitrophenyl)methanol.

Molecular Properties

Compound Name1H-benzimidazol-2-yl-(3,4-dimethoxy-5-nitrophenyl)methanol
PubChem CID21459115
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name1H-benzimidazol-2-yl-(3,4-dimethoxy-5-nitrophenyl)methanol
SMILESCOc1cc(C(O)c2nc3ccccc3[nH]2)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C16H15N3O5/c1-23-13-8-9(7-12(19(21)22)15(13)24-2)14(20)16-17-10-5-3-4-6-11(10)18-16/h3-8,14,20H,1-2H3,(H,17,18)
InChIKeyAZBGHCITBXXXSK-UHFFFAOYSA-N
XLogP2.57
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(3,4-dimethoxy-5-nitrophenyl)-pyridin-2-ylmethanol
CID 21459111
2-(2-bromo-5,6-dimethoxy-3-nitrophenyl)-1H-benzimidazole
CID 168554064
2-(4,5-dimethoxy-2-nitrophenyl)-1H-benzimidazole
CID 671086
2-amino-1-(3,4-dimethoxy-5-nitrophenyl)ethanol
CID 116987737
2-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1H-benzimidazole
CID 785635
bis(1H-benzimidazol-2-yl)methanol
CID 3747179
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide
CID 110509329
1H-benzimidazol-2-yl-(4-chlorophenyl)methanol
CID 21125
5-(dimethoxymethyl)-1,2-dimethoxy-3-nitrobenzene
CID 118565953
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 60592565
(6-methoxy-1H-benzimidazol-2-yl)-(4-methoxyphenyl)methanol
CID 89433863
1,2-dimethoxy-4-nitronaphthalene
CID 12579212

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl-(3,4-dimethoxy-5-nitrophenyl)methanol?
The IUPAC name of 1H-benzimidazol-2-yl-(3,4-dimethoxy-5-nitrophenyl)methanol (CID 21459115) is 1H-benzimidazol-2-yl-(3,4-dimethoxy-5-nitrophenyl)methanol.
What is the SMILES notation for 1H-benzimidazol-2-yl-(3,4-dimethoxy-5-nitrophenyl)methanol?
The canonical SMILES for 1H-benzimidazol-2-yl-(3,4-dimethoxy-5-nitrophenyl)methanol is COc1cc(C(O)c2nc3ccccc3[nH]2)cc([N+](=O)[O-])c1OC.
What is the InChIKey of 1H-benzimidazol-2-yl-(3,4-dimethoxy-5-nitrophenyl)methanol?
The InChIKey is AZBGHCITBXXXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-23-13-8-9(7-12(19(21)22)15(13)24-2)14(20)16-17-10-5-3-4-6-11(10)18-16/h3-8,14,20H,1-2H3,(H,17,18).
What are the key properties of 1H-benzimidazol-2-yl-(3,4-dimethoxy-5-nitrophenyl)methanol?
1H-benzimidazol-2-yl-(3,4-dimethoxy-5-nitrophenyl)methanol has a molecular weight of 329.31 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-yl-(3,4-dimethoxy-5-nitrophenyl)methanol is sourced from PubChem (CID 21459115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).