3-[(1S)-2,3-dihydro-1H-inden-1-yl]imidazole-4-carboxylic acid

C13H12N2O2 — CID 129410334

IUPAC3-[(1S)-2,3-dihydro-1H-inden-1-yl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cncn1[C@H]1CCc2ccccc21
InChIInChI=1S/C13H12N2O2/c16-13(17)12-7-14-8-15(12)11-6-5-9-3-1-2-4-10(9)11/h1-4,7-8,11H,5-6H2,(H,16,17)/t11-/m0/s1
InChIKeyMGXSUVMYCSZCPI-NSHDSACASA-N
MW228.25 g/mol
LogP2.12
Rot. Bonds2

About 3-[(1S)-2,3-dihydro-1H-inden-1-yl]imidazole-4-carboxylic acid

3-[(1S)-2,3-dihydro-1H-inden-1-yl]imidazole-4-carboxylic acid (PubChem CID 129410334) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-[(1S)-2,3-dihydro-1H-inden-1-yl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(1S)-2,3-dihydro-1H-inden-1-yl]imidazole-4-carboxylic acid
PubChem CID129410334
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name3-[(1S)-2,3-dihydro-1H-inden-1-yl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cncn1[C@H]1CCc2ccccc21
InChIInChI=1S/C13H12N2O2/c16-13(17)12-7-14-8-15(12)11-6-5-9-3-1-2-4-10(9)11/h1-4,7-8,11H,5-6H2,(H,16,17)/t11-/m0/s1
InChIKeyMGXSUVMYCSZCPI-NSHDSACASA-N
XLogP2.12
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2,3-dihydro-1H-inden-1-yl]imidazole-4-carboxylic acid?
The IUPAC name of 3-[(1S)-2,3-dihydro-1H-inden-1-yl]imidazole-4-carboxylic acid (CID 129410334) is 3-[(1S)-2,3-dihydro-1H-inden-1-yl]imidazole-4-carboxylic acid.
What is the SMILES notation for 3-[(1S)-2,3-dihydro-1H-inden-1-yl]imidazole-4-carboxylic acid?
The canonical SMILES for 3-[(1S)-2,3-dihydro-1H-inden-1-yl]imidazole-4-carboxylic acid is O=C(O)c1cncn1[C@H]1CCc2ccccc21.
What is the InChIKey of 3-[(1S)-2,3-dihydro-1H-inden-1-yl]imidazole-4-carboxylic acid?
The InChIKey is MGXSUVMYCSZCPI-NSHDSACASA-N. The full InChI is InChI=1S/C13H12N2O2/c16-13(17)12-7-14-8-15(12)11-6-5-9-3-1-2-4-10(9)11/h1-4,7-8,11H,5-6H2,(H,16,17)/t11-/m0/s1.
What are the key properties of 3-[(1S)-2,3-dihydro-1H-inden-1-yl]imidazole-4-carboxylic acid?
3-[(1S)-2,3-dihydro-1H-inden-1-yl]imidazole-4-carboxylic acid has a molecular weight of 228.25 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-2,3-dihydro-1H-inden-1-yl]imidazole-4-carboxylic acid is sourced from PubChem (CID 129410334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).