2-O-[(2-acetyl-4,5-dihydro-1H-imidazol-5-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate

C15H16N2O5 — CID 71141596

IUPAC2-O-[(2-acetyl-4,5-dihydro-1H-imidazol-5-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)OCC1CN=C(C(C)=O)N1
InChIInChI=1S/C15H16N2O5/c1-9(18)13-16-7-10(17-13)8-22-15(20)12-6-4-3-5-11(12)14(19)21-2/h3-6,10H,7-8H2,1-2H3,(H,16,17)
InChIKeyHGBCULKYWDHBRV-UHFFFAOYSA-N
MW304.30 g/mol
LogP0.59
Rot. Bonds5

About 2-O-[(2-acetyl-4,5-dihydro-1H-imidazol-5-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate

2-O-[(2-acetyl-4,5-dihydro-1H-imidazol-5-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate (PubChem CID 71141596) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is 2-O-[(2-acetyl-4,5-dihydro-1H-imidazol-5-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[(2-acetyl-4,5-dihydro-1H-imidazol-5-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
PubChem CID71141596
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name2-O-[(2-acetyl-4,5-dihydro-1H-imidazol-5-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)OCC1CN=C(C(C)=O)N1
InChIInChI=1S/C15H16N2O5/c1-9(18)13-16-7-10(17-13)8-22-15(20)12-6-4-3-5-11(12)14(19)21-2/h3-6,10H,7-8H2,1-2H3,(H,16,17)
InChIKeyHGBCULKYWDHBRV-UHFFFAOYSA-N
XLogP0.59
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-O-[(2-acetyl-4,5-dihydro-1H-imidazol-5-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-[(2-acetyl-4,5-dihydro-1H-imidazol-5-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate (CID 71141596) is 2-O-[(2-acetyl-4,5-dihydro-1H-imidazol-5-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[(2-acetyl-4,5-dihydro-1H-imidazol-5-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[(2-acetyl-4,5-dihydro-1H-imidazol-5-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate is COC(=O)c1ccccc1C(=O)OCC1CN=C(C(C)=O)N1.
What is the InChIKey of 2-O-[(2-acetyl-4,5-dihydro-1H-imidazol-5-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate?
The InChIKey is HGBCULKYWDHBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-9(18)13-16-7-10(17-13)8-22-15(20)12-6-4-3-5-11(12)14(19)21-2/h3-6,10H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 2-O-[(2-acetyl-4,5-dihydro-1H-imidazol-5-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate?
2-O-[(2-acetyl-4,5-dihydro-1H-imidazol-5-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate has a molecular weight of 304.30 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(2-acetyl-4,5-dihydro-1H-imidazol-5-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 71141596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).