benzoic acid;1-ethyl-3-methyl-2H-imidazole

C13H18N2O2 — CID 171377191

IUPACbenzoic acid;1-ethyl-3-methyl-2H-imidazole
SMILESCCN1C=CN(C)C1.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H12N2/c8-7(9)6-4-2-1-3-5-6;1-3-8-5-4-7(2)6-8/h1-5H,(H,8,9);4-5H,3,6H2,1-2H3
InChIKeyADSJGMIRAPETOP-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.07
Rot. Bonds2

About benzoic acid;1-ethyl-3-methyl-2H-imidazole

benzoic acid;1-ethyl-3-methyl-2H-imidazole (PubChem CID 171377191) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is benzoic acid;1-ethyl-3-methyl-2H-imidazole.

Molecular Properties

Compound Namebenzoic acid;1-ethyl-3-methyl-2H-imidazole
PubChem CID171377191
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Namebenzoic acid;1-ethyl-3-methyl-2H-imidazole
SMILESCCN1C=CN(C)C1.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H12N2/c8-7(9)6-4-2-1-3-5-6;1-3-8-5-4-7(2)6-8/h1-5H,(H,8,9);4-5H,3,6H2,1-2H3
InChIKeyADSJGMIRAPETOP-UHFFFAOYSA-N
XLogP2.07
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzoic acid;1-methyl-3-nonyl-2H-imidazole
CID 175229008
1-ethyl-3-methyl-2H-imidazole;propanoate
CID 162288775
1-ethyl-3-methyl-2H-imidazole;phosphoric acid
CID 135221908
1-ethyl-3-methyl-2H-imidazole;methylsulfinylmethane;2,2,2-trifluoroacetic acid
CID 175603725
alumane;1-ethyl-3-methyl-2H-imidazole;hydrochloride
CID 174780208
3-(hydroxymethyl)benzoic acid;1-methyl-3-undecyl-2H-imidazole
CID 175228795
benzoic acid;1,4-dimethylpiperazine
CID 166460840
dodecanoic acid;1-ethyl-3-methyl-2H-imidazole
CID 158130199
1-ethyl-3-methyl-2H-imidazole formate
CID 162292973
1-ethyl-3-methyl-2H-imidazole;bis(trifluoroborane)
CID 175554894
1-ethyl-3-methyl-2H-imidazole;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)
CID 171930048
azanium;1-ethyl-3-methyl-2H-imidazole;tetrafluoroborate
CID 174106655

Frequently Asked Questions

What is the IUPAC name of benzoic acid;1-ethyl-3-methyl-2H-imidazole?
The IUPAC name of benzoic acid;1-ethyl-3-methyl-2H-imidazole (CID 171377191) is benzoic acid;1-ethyl-3-methyl-2H-imidazole.
What is the SMILES notation for benzoic acid;1-ethyl-3-methyl-2H-imidazole?
The canonical SMILES for benzoic acid;1-ethyl-3-methyl-2H-imidazole is CCN1C=CN(C)C1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;1-ethyl-3-methyl-2H-imidazole?
The InChIKey is ADSJGMIRAPETOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C6H12N2/c8-7(9)6-4-2-1-3-5-6;1-3-8-5-4-7(2)6-8/h1-5H,(H,8,9);4-5H,3,6H2,1-2H3.
What are the key properties of benzoic acid;1-ethyl-3-methyl-2H-imidazole?
benzoic acid;1-ethyl-3-methyl-2H-imidazole has a molecular weight of 234.30 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;1-ethyl-3-methyl-2H-imidazole is sourced from PubChem (CID 171377191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).