2-methyl-3-[(2S,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid

C15H16N2O3 — CID 70378669

IUPAC2-methyl-3-[(2S,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid
SMILESCc1ncc(C(=O)O)n1[C@@H]1C[C@H](C)Oc2ccccc21
InChIInChI=1S/C15H16N2O3/c1-9-7-12(11-5-3-4-6-14(11)20-9)17-10(2)16-8-13(17)15(18)19/h3-6,8-9,12H,7H2,1-2H3,(H,18,19)/t9-,12+/m0/s1
InChIKeyCALJYDXRLSCDSZ-JOYOIKCWSA-N
MW272.30 g/mol
LogP2.65
Rot. Bonds2

About 2-methyl-3-[(2S,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid

2-methyl-3-[(2S,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid (PubChem CID 70378669) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-methyl-3-[(2S,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-[(2S,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid
PubChem CID70378669
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name2-methyl-3-[(2S,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid
SMILESCc1ncc(C(=O)O)n1[C@@H]1C[C@H](C)Oc2ccccc21
InChIInChI=1S/C15H16N2O3/c1-9-7-12(11-5-3-4-6-14(11)20-9)17-10(2)16-8-13(17)15(18)19/h3-6,8-9,12H,7H2,1-2H3,(H,18,19)/t9-,12+/m0/s1
InChIKeyCALJYDXRLSCDSZ-JOYOIKCWSA-N
XLogP2.65
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2S,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid?
The IUPAC name of 2-methyl-3-[(2S,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid (CID 70378669) is 2-methyl-3-[(2S,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-[(2S,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-[(2S,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid is Cc1ncc(C(=O)O)n1[C@@H]1C[C@H](C)Oc2ccccc21.
What is the InChIKey of 2-methyl-3-[(2S,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid?
The InChIKey is CALJYDXRLSCDSZ-JOYOIKCWSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-9-7-12(11-5-3-4-6-14(11)20-9)17-10(2)16-8-13(17)15(18)19/h3-6,8-9,12H,7H2,1-2H3,(H,18,19)/t9-,12+/m0/s1.
What are the key properties of 2-methyl-3-[(2S,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid?
2-methyl-3-[(2S,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2S,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid is sourced from PubChem (CID 70378669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).