1H-imidazole;propyl hydrogen carbonate

C7H12N2O3 — CID 174563055

IUPAC1H-imidazole;propyl hydrogen carbonate
SMILESCCCOC(=O)O.c1c[nH]cn1
InChIInChI=1S/C4H8O3.C3H4N2/c1-2-3-7-4(5)6;1-2-5-3-4-1/h2-3H2,1H3,(H,5,6);1-3H,(H,4,5)
InChIKeyFUFUBBOTOGWEKZ-UHFFFAOYSA-N
MW172.18 g/mol
LogP1.50
Rot. Bonds2

About 1H-imidazole;propyl hydrogen carbonate

1H-imidazole;propyl hydrogen carbonate (PubChem CID 174563055) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is 1H-imidazole;propyl hydrogen carbonate.

Molecular Properties

Compound Name1H-imidazole;propyl hydrogen carbonate
PubChem CID174563055
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Name1H-imidazole;propyl hydrogen carbonate
SMILESCCCOC(=O)O.c1c[nH]cn1
InChIInChI=1S/C4H8O3.C3H4N2/c1-2-3-7-4(5)6;1-2-5-3-4-1/h2-3H2,1H3,(H,5,6);1-3H,(H,4,5)
InChIKeyFUFUBBOTOGWEKZ-UHFFFAOYSA-N
XLogP1.50
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1H-imidazole;propyl hydrogen carbonate?
The IUPAC name of 1H-imidazole;propyl hydrogen carbonate (CID 174563055) is 1H-imidazole;propyl hydrogen carbonate.
What is the SMILES notation for 1H-imidazole;propyl hydrogen carbonate?
The canonical SMILES for 1H-imidazole;propyl hydrogen carbonate is CCCOC(=O)O.c1c[nH]cn1.
What is the InChIKey of 1H-imidazole;propyl hydrogen carbonate?
The InChIKey is FUFUBBOTOGWEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3.C3H4N2/c1-2-3-7-4(5)6;1-2-5-3-4-1/h2-3H2,1H3,(H,5,6);1-3H,(H,4,5).
What are the key properties of 1H-imidazole;propyl hydrogen carbonate?
1H-imidazole;propyl hydrogen carbonate has a molecular weight of 172.18 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazole;propyl hydrogen carbonate is sourced from PubChem (CID 174563055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).