[6-(pyridin-3-ylmethyl)-1H-benzimidazol-2-yl] hydrogen carbonate

C14H11N3O3 — CID 70472758

IUPAC[6-(pyridin-3-ylmethyl)-1H-benzimidazol-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1nc2ccc(Cc3cccnc3)cc2[nH]1
InChIInChI=1S/C14H11N3O3/c18-14(19)20-13-16-11-4-3-9(7-12(11)17-13)6-10-2-1-5-15-8-10/h1-5,7-8H,6H2,(H,16,17)(H,18,19)
InChIKeySGXFQBKGUSVZAY-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.61
Rot. Bonds3

About [6-(pyridin-3-ylmethyl)-1H-benzimidazol-2-yl] hydrogen carbonate

[6-(pyridin-3-ylmethyl)-1H-benzimidazol-2-yl] hydrogen carbonate (PubChem CID 70472758) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is [6-(pyridin-3-ylmethyl)-1H-benzimidazol-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-(pyridin-3-ylmethyl)-1H-benzimidazol-2-yl] hydrogen carbonate
PubChem CID70472758
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Name[6-(pyridin-3-ylmethyl)-1H-benzimidazol-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1nc2ccc(Cc3cccnc3)cc2[nH]1
InChIInChI=1S/C14H11N3O3/c18-14(19)20-13-16-11-4-3-9(7-12(11)17-13)6-10-2-1-5-15-8-10/h1-5,7-8H,6H2,(H,16,17)(H,18,19)
InChIKeySGXFQBKGUSVZAY-UHFFFAOYSA-N
XLogP2.61
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-benzyl-1H-benzimidazole-2-carboxylic acid
CID 76845904
6-(pyridin-3-ylmethyl)-1H-indazole
CID 174925312
3-(pyridin-3-ylmethyl)pyridine
CID 14762640
2-chloro-N-(pyridin-3-ylmethyl)-3H-benzimidazole-5-carboxamide
CID 100787093
6-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylic acid
CID 13365788
S-(6-benzyl-1H-benzimidazol-2-yl) ethanethioate
CID 21269543
[6-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl] N-methylcarbamate
CID 91503435
3-benzylpyridine;formic acid
CID 174503454
methyl 2-amino-5-(pyridin-3-ylmethyl)benzoate
CID 19381132
4-[(2-methyl-3H-benzimidazol-5-yl)methyl]benzoic acid
CID 116927206
4-(pyridin-3-ylmethyl)benzene-1,2-diamine
CID 13276723
ethyl 6-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate
CID 13365786

Frequently Asked Questions

What is the IUPAC name of [6-(pyridin-3-ylmethyl)-1H-benzimidazol-2-yl] hydrogen carbonate?
The IUPAC name of [6-(pyridin-3-ylmethyl)-1H-benzimidazol-2-yl] hydrogen carbonate (CID 70472758) is [6-(pyridin-3-ylmethyl)-1H-benzimidazol-2-yl] hydrogen carbonate.
What is the SMILES notation for [6-(pyridin-3-ylmethyl)-1H-benzimidazol-2-yl] hydrogen carbonate?
The canonical SMILES for [6-(pyridin-3-ylmethyl)-1H-benzimidazol-2-yl] hydrogen carbonate is O=C(O)Oc1nc2ccc(Cc3cccnc3)cc2[nH]1.
What is the InChIKey of [6-(pyridin-3-ylmethyl)-1H-benzimidazol-2-yl] hydrogen carbonate?
The InChIKey is SGXFQBKGUSVZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c18-14(19)20-13-16-11-4-3-9(7-12(11)17-13)6-10-2-1-5-15-8-10/h1-5,7-8H,6H2,(H,16,17)(H,18,19).
What are the key properties of [6-(pyridin-3-ylmethyl)-1H-benzimidazol-2-yl] hydrogen carbonate?
[6-(pyridin-3-ylmethyl)-1H-benzimidazol-2-yl] hydrogen carbonate has a molecular weight of 269.26 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(pyridin-3-ylmethyl)-1H-benzimidazol-2-yl] hydrogen carbonate is sourced from PubChem (CID 70472758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).