(5-methyl-1H-imidazol-4-yl) hydrogen carbonate

C5H6N2O3 — CID 70570863

IUPAC(5-methyl-1H-imidazol-4-yl) hydrogen carbonate
SMILESCc1[nH]cnc1OC(=O)O
InChIInChI=1S/C5H6N2O3/c1-3-4(7-2-6-3)10-5(8)9/h2H,1H3,(H,6,7)(H,8,9)
InChIKeyNFJXRLIZCKUAPK-UHFFFAOYSA-N
MW142.11 g/mol
LogP0.77
Rot. Bonds1

About (5-methyl-1H-imidazol-4-yl) hydrogen carbonate

(5-methyl-1H-imidazol-4-yl) hydrogen carbonate (PubChem CID 70570863) has the molecular formula C5H6N2O3 and a molecular weight of 142.11 g/mol. Its IUPAC name is (5-methyl-1H-imidazol-4-yl) hydrogen carbonate.

Molecular Properties

Compound Name(5-methyl-1H-imidazol-4-yl) hydrogen carbonate
PubChem CID70570863
Molecular FormulaC5H6N2O3
Molecular Weight142.11 g/mol
Exact Mass142.04
IUPAC Name(5-methyl-1H-imidazol-4-yl) hydrogen carbonate
SMILESCc1[nH]cnc1OC(=O)O
InChIInChI=1S/C5H6N2O3/c1-3-4(7-2-6-3)10-5(8)9/h2H,1H3,(H,6,7)(H,8,9)
InChIKeyNFJXRLIZCKUAPK-UHFFFAOYSA-N
XLogP0.77
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.11
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-1H-imidazol-4-yl) hydrogen carbonate?
The IUPAC name of (5-methyl-1H-imidazol-4-yl) hydrogen carbonate (CID 70570863) is (5-methyl-1H-imidazol-4-yl) hydrogen carbonate.
What is the SMILES notation for (5-methyl-1H-imidazol-4-yl) hydrogen carbonate?
The canonical SMILES for (5-methyl-1H-imidazol-4-yl) hydrogen carbonate is Cc1[nH]cnc1OC(=O)O.
What is the InChIKey of (5-methyl-1H-imidazol-4-yl) hydrogen carbonate?
The InChIKey is NFJXRLIZCKUAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O3/c1-3-4(7-2-6-3)10-5(8)9/h2H,1H3,(H,6,7)(H,8,9).
What are the key properties of (5-methyl-1H-imidazol-4-yl) hydrogen carbonate?
(5-methyl-1H-imidazol-4-yl) hydrogen carbonate has a molecular weight of 142.11 g/mol, XLogP of 0.77, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1H-imidazol-4-yl) hydrogen carbonate is sourced from PubChem (CID 70570863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).