3-(3,3-dibromo-2,2-dimethyl-1H-inden-1-yl)imidazole-4-carboxylic acid

C15H14Br2N2O2 — CID 19794088

IUPAC3-(3,3-dibromo-2,2-dimethyl-1H-inden-1-yl)imidazole-4-carboxylic acid
SMILESCC1(C)C(n2cncc2C(=O)O)c2ccccc2C1(Br)Br
InChIInChI=1S/C15H14Br2N2O2/c1-14(2)12(19-8-18-7-11(19)13(20)21)9-5-3-4-6-10(9)15(14,16)17/h3-8,12H,1-2H3,(H,20,21)
InChIKeyRJVARSXRQJDOCM-UHFFFAOYSA-N
MW414.10 g/mol
LogP4.15
Rot. Bonds2

About 3-(3,3-dibromo-2,2-dimethyl-1H-inden-1-yl)imidazole-4-carboxylic acid

3-(3,3-dibromo-2,2-dimethyl-1H-inden-1-yl)imidazole-4-carboxylic acid (PubChem CID 19794088) has the molecular formula C15H14Br2N2O2 and a molecular weight of 414.10 g/mol. Its IUPAC name is 3-(3,3-dibromo-2,2-dimethyl-1H-inden-1-yl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3,3-dibromo-2,2-dimethyl-1H-inden-1-yl)imidazole-4-carboxylic acid
PubChem CID19794088
Molecular FormulaC15H14Br2N2O2
Molecular Weight414.10 g/mol
Exact Mass411.94
IUPAC Name3-(3,3-dibromo-2,2-dimethyl-1H-inden-1-yl)imidazole-4-carboxylic acid
SMILESCC1(C)C(n2cncc2C(=O)O)c2ccccc2C1(Br)Br
InChIInChI=1S/C15H14Br2N2O2/c1-14(2)12(19-8-18-7-11(19)13(20)21)9-5-3-4-6-10(9)15(14,16)17/h3-8,12H,1-2H3,(H,20,21)
InChIKeyRJVARSXRQJDOCM-UHFFFAOYSA-N
XLogP4.15
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.10
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dibromo-2,2-dimethyl-1H-inden-1-yl)imidazole-4-carboxylic acid?
The IUPAC name of 3-(3,3-dibromo-2,2-dimethyl-1H-inden-1-yl)imidazole-4-carboxylic acid (CID 19794088) is 3-(3,3-dibromo-2,2-dimethyl-1H-inden-1-yl)imidazole-4-carboxylic acid.
What is the SMILES notation for 3-(3,3-dibromo-2,2-dimethyl-1H-inden-1-yl)imidazole-4-carboxylic acid?
The canonical SMILES for 3-(3,3-dibromo-2,2-dimethyl-1H-inden-1-yl)imidazole-4-carboxylic acid is CC1(C)C(n2cncc2C(=O)O)c2ccccc2C1(Br)Br.
What is the InChIKey of 3-(3,3-dibromo-2,2-dimethyl-1H-inden-1-yl)imidazole-4-carboxylic acid?
The InChIKey is RJVARSXRQJDOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2N2O2/c1-14(2)12(19-8-18-7-11(19)13(20)21)9-5-3-4-6-10(9)15(14,16)17/h3-8,12H,1-2H3,(H,20,21).
What are the key properties of 3-(3,3-dibromo-2,2-dimethyl-1H-inden-1-yl)imidazole-4-carboxylic acid?
3-(3,3-dibromo-2,2-dimethyl-1H-inden-1-yl)imidazole-4-carboxylic acid has a molecular weight of 414.10 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dibromo-2,2-dimethyl-1H-inden-1-yl)imidazole-4-carboxylic acid is sourced from PubChem (CID 19794088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).