1-butyl-3-methyl-2H-imidazole;formic acid;furan

C13H22N2O3 — CID 175545923

IUPAC1-butyl-3-methyl-2H-imidazole;formic acid;furan
SMILESCCCCN1C=CN(C)C1.O=CO.c1ccoc1
InChIInChI=1S/C8H16N2.C4H4O.CH2O2/c1-3-4-5-10-7-6-9(2)8-10;1-2-4-5-3-1;2-1-3/h6-7H,3-5,8H2,1-2H3;1-4H;1H,(H,2,3)
InChIKeyVFBSEJBFVJQMCW-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.44
Rot. Bonds3

About 1-butyl-3-methyl-2H-imidazole;formic acid;furan

1-butyl-3-methyl-2H-imidazole;formic acid;furan (PubChem CID 175545923) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-butyl-3-methyl-2H-imidazole;formic acid;furan.

Molecular Properties

Compound Name1-butyl-3-methyl-2H-imidazole;formic acid;furan
PubChem CID175545923
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name1-butyl-3-methyl-2H-imidazole;formic acid;furan
SMILESCCCCN1C=CN(C)C1.O=CO.c1ccoc1
InChIInChI=1S/C8H16N2.C4H4O.CH2O2/c1-3-4-5-10-7-6-9(2)8-10;1-2-4-5-3-1;2-1-3/h6-7H,3-5,8H2,1-2H3;1-4H;1H,(H,2,3)
InChIKeyVFBSEJBFVJQMCW-UHFFFAOYSA-N
XLogP2.44
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-methyl-2H-imidazole
CID 10265934
1-butyl-3-methyl-2H-imidazole;phosphorous acid
CID 174659773
1-butyl-3-methyl-2H-imidazole;molybdenum
CID 174105929
tripotassium;1-butyl-3-methyl-2H-imidazole;hydride
CID 174886963
1-butyl-3-methyl-2H-imidazole;phosphane;hexahydrofluoride
CID 173166047
formic acid;furan-2-ylmethanol;1-methyl-3-tridecyl-2H-imidazole
CID 175228786
1-butyl-3-methyl-2H-imidazole;tetrakis(carbonofluoridic acid)
CID 175410531
CID 174105864
CID 174105864
aluminum;1-butyl-3-methyl-2H-imidazole;trichloride;hydrochloride
CID 172848443
trisodium;1-butyl-3-methyl-2H-imidazole;phosphate
CID 174105917
CID 175550645
CID 175550645
zinc;1-butyl-3-methyl-2H-imidazole;ditetrafluoroborate
CID 175542670

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methyl-2H-imidazole;formic acid;furan?
The IUPAC name of 1-butyl-3-methyl-2H-imidazole;formic acid;furan (CID 175545923) is 1-butyl-3-methyl-2H-imidazole;formic acid;furan.
What is the SMILES notation for 1-butyl-3-methyl-2H-imidazole;formic acid;furan?
The canonical SMILES for 1-butyl-3-methyl-2H-imidazole;formic acid;furan is CCCCN1C=CN(C)C1.O=CO.c1ccoc1.
What is the InChIKey of 1-butyl-3-methyl-2H-imidazole;formic acid;furan?
The InChIKey is VFBSEJBFVJQMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2.C4H4O.CH2O2/c1-3-4-5-10-7-6-9(2)8-10;1-2-4-5-3-1;2-1-3/h6-7H,3-5,8H2,1-2H3;1-4H;1H,(H,2,3).
What are the key properties of 1-butyl-3-methyl-2H-imidazole;formic acid;furan?
1-butyl-3-methyl-2H-imidazole;formic acid;furan has a molecular weight of 254.33 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methyl-2H-imidazole;formic acid;furan is sourced from PubChem (CID 175545923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).