2-methyl-3-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylimidazole-4-carboxylic acid

C19H22N2O3 — CID 68938650

IUPAC2-methyl-3-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylimidazole-4-carboxylic acid
SMILESCc1ncc(C(=O)O)n1C1CC2(CCCCC2)Oc2ccccc21
InChIInChI=1S/C19H22N2O3/c1-13-20-12-16(18(22)23)21(13)15-11-19(9-5-2-6-10-19)24-17-8-4-3-7-14(15)17/h3-4,7-8,12,15H,2,5-6,9-11H2,1H3,(H,22,23)
InChIKeyIZYKFIXBRNDQNQ-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.96
Rot. Bonds2

About 2-methyl-3-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylimidazole-4-carboxylic acid

2-methyl-3-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylimidazole-4-carboxylic acid (PubChem CID 68938650) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-methyl-3-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylimidazole-4-carboxylic acid
PubChem CID68938650
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name2-methyl-3-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylimidazole-4-carboxylic acid
SMILESCc1ncc(C(=O)O)n1C1CC2(CCCCC2)Oc2ccccc21
InChIInChI=1S/C19H22N2O3/c1-13-20-12-16(18(22)23)21(13)15-11-19(9-5-2-6-10-19)24-17-8-4-3-7-14(15)17/h3-4,7-8,12,15H,2,5-6,9-11H2,1H3,(H,22,23)
InChIKeyIZYKFIXBRNDQNQ-UHFFFAOYSA-N
XLogP3.96
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylimidazole-4-carboxylic acid?
The IUPAC name of 2-methyl-3-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylimidazole-4-carboxylic acid (CID 68938650) is 2-methyl-3-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylimidazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylimidazole-4-carboxylic acid is Cc1ncc(C(=O)O)n1C1CC2(CCCCC2)Oc2ccccc21.
What is the InChIKey of 2-methyl-3-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylimidazole-4-carboxylic acid?
The InChIKey is IZYKFIXBRNDQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-13-20-12-16(18(22)23)21(13)15-11-19(9-5-2-6-10-19)24-17-8-4-3-7-14(15)17/h3-4,7-8,12,15H,2,5-6,9-11H2,1H3,(H,22,23).
What are the key properties of 2-methyl-3-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylimidazole-4-carboxylic acid?
2-methyl-3-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylimidazole-4-carboxylic acid has a molecular weight of 326.40 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylimidazole-4-carboxylic acid is sourced from PubChem (CID 68938650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).