benzene-1,3-dicarboxylic acid;2-ethyl-5-methyl-1H-imidazole

C14H16N2O4 — CID 68635581

IUPACbenzene-1,3-dicarboxylic acid;2-ethyl-5-methyl-1H-imidazole
SMILESCCc1ncc(C)[nH]1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C8H6O4.C6H10N2/c9-7(10)5-2-1-3-6(4-5)8(11)12;1-3-6-7-4-5(2)8-6/h1-4H,(H,9,10)(H,11,12);4H,3H2,1-2H3,(H,7,8)
InChIKeyWVSOGYLGSKPECN-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.36
Rot. Bonds3

About benzene-1,3-dicarboxylic acid;2-ethyl-5-methyl-1H-imidazole

benzene-1,3-dicarboxylic acid;2-ethyl-5-methyl-1H-imidazole (PubChem CID 68635581) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;2-ethyl-5-methyl-1H-imidazole.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;2-ethyl-5-methyl-1H-imidazole
PubChem CID68635581
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Namebenzene-1,3-dicarboxylic acid;2-ethyl-5-methyl-1H-imidazole
SMILESCCc1ncc(C)[nH]1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C8H6O4.C6H10N2/c9-7(10)5-2-1-3-6(4-5)8(11)12;1-3-6-7-4-5(2)8-6/h1-4H,(H,9,10)(H,11,12);4H,3H2,1-2H3,(H,7,8)
InChIKeyWVSOGYLGSKPECN-UHFFFAOYSA-N
XLogP2.36
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 158643535
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CID 87088729
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
3-ethylbenzoic acid;propane
CID 177324794
2,2-dimethyl-3-(5-methyl-1H-imidazol-2-yl)propanoic acid
CID 116878922
3-(2-methyl-1,3-thiazol-5-yl)benzoic acid
CID 68846285
benzene-1,3-dicarboxylic acid;bis(oxovanadium)
CID 175058982
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
benzene-1,3-dicarboxylic acid;formaldehyde
CID 159467147
4-(5-methyl-1H-imidazol-2-yl)benzoic acid
CID 57290207

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;2-ethyl-5-methyl-1H-imidazole?
The IUPAC name of benzene-1,3-dicarboxylic acid;2-ethyl-5-methyl-1H-imidazole (CID 68635581) is benzene-1,3-dicarboxylic acid;2-ethyl-5-methyl-1H-imidazole.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;2-ethyl-5-methyl-1H-imidazole?
The canonical SMILES for benzene-1,3-dicarboxylic acid;2-ethyl-5-methyl-1H-imidazole is CCc1ncc(C)[nH]1.O=C(O)c1cccc(C(=O)O)c1.
What is the InChIKey of benzene-1,3-dicarboxylic acid;2-ethyl-5-methyl-1H-imidazole?
The InChIKey is WVSOGYLGSKPECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C6H10N2/c9-7(10)5-2-1-3-6(4-5)8(11)12;1-3-6-7-4-5(2)8-6/h1-4H,(H,9,10)(H,11,12);4H,3H2,1-2H3,(H,7,8).
What are the key properties of benzene-1,3-dicarboxylic acid;2-ethyl-5-methyl-1H-imidazole?
benzene-1,3-dicarboxylic acid;2-ethyl-5-methyl-1H-imidazole has a molecular weight of 276.29 g/mol, XLogP of 2.36, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;2-ethyl-5-methyl-1H-imidazole is sourced from PubChem (CID 68635581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).