tert-butyl acetate;1H-imidazole

C9H16N2O2 — CID 175030975

IUPACtert-butyl acetate;1H-imidazole
SMILESCC(=O)OC(C)(C)C.c1c[nH]cn1
InChIInChI=1S/C6H12O2.C3H4N2/c1-5(7)8-6(2,3)4;1-2-5-3-4-1/h1-4H3;1-3H,(H,4,5)
InChIKeyCLZFIFYDILYCGB-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.76
Rot. Bonds

About tert-butyl acetate;1H-imidazole

tert-butyl acetate;1H-imidazole (PubChem CID 175030975) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is tert-butyl acetate;1H-imidazole.

Molecular Properties

Compound Nametert-butyl acetate;1H-imidazole
PubChem CID175030975
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Nametert-butyl acetate;1H-imidazole
SMILESCC(=O)OC(C)(C)C.c1c[nH]cn1
InChIInChI=1S/C6H12O2.C3H4N2/c1-5(7)8-6(2,3)4;1-2-5-3-4-1/h1-4H3;1-3H,(H,4,5)
InChIKeyCLZFIFYDILYCGB-UHFFFAOYSA-N
XLogP1.76
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl acetate;1H-imidazole?
The IUPAC name of tert-butyl acetate;1H-imidazole (CID 175030975) is tert-butyl acetate;1H-imidazole.
What is the SMILES notation for tert-butyl acetate;1H-imidazole?
The canonical SMILES for tert-butyl acetate;1H-imidazole is CC(=O)OC(C)(C)C.c1c[nH]cn1.
What is the InChIKey of tert-butyl acetate;1H-imidazole?
The InChIKey is CLZFIFYDILYCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C3H4N2/c1-5(7)8-6(2,3)4;1-2-5-3-4-1/h1-4H3;1-3H,(H,4,5).
What are the key properties of tert-butyl acetate;1H-imidazole?
tert-butyl acetate;1H-imidazole has a molecular weight of 184.24 g/mol, XLogP of 1.76, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl acetate;1H-imidazole is sourced from PubChem (CID 175030975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).