[2-(imidazole-1-carbonyloxy)-3-(pyrrole-1-carbonyloxy)propyl] imidazole-1-carboxylate

C16H15N5O6 — CID 166007787

IUPAC[2-(imidazole-1-carbonyloxy)-3-(pyrrole-1-carbonyloxy)propyl] imidazole-1-carboxylate
SMILESO=C(OCC(COC(=O)n1ccnc1)OC(=O)n1ccnc1)n1cccc1
InChIInChI=1S/C16H15N5O6/c22-14(19-5-1-2-6-19)25-9-13(27-16(24)21-8-4-18-12-21)10-26-15(23)20-7-3-17-11-20/h1-8,11-13H,9-10H2
InChIKeyMLKFVAHARNVZJM-UHFFFAOYSA-N
MW373.33 g/mol
LogP1.60
Rot. Bonds5

About [2-(imidazole-1-carbonyloxy)-3-(pyrrole-1-carbonyloxy)propyl] imidazole-1-carboxylate

[2-(imidazole-1-carbonyloxy)-3-(pyrrole-1-carbonyloxy)propyl] imidazole-1-carboxylate (PubChem CID 166007787) has the molecular formula C16H15N5O6 and a molecular weight of 373.33 g/mol. Its IUPAC name is [2-(imidazole-1-carbonyloxy)-3-(pyrrole-1-carbonyloxy)propyl] imidazole-1-carboxylate.

Molecular Properties

Compound Name[2-(imidazole-1-carbonyloxy)-3-(pyrrole-1-carbonyloxy)propyl] imidazole-1-carboxylate
PubChem CID166007787
Molecular FormulaC16H15N5O6
Molecular Weight373.33 g/mol
Exact Mass373.10
IUPAC Name[2-(imidazole-1-carbonyloxy)-3-(pyrrole-1-carbonyloxy)propyl] imidazole-1-carboxylate
SMILESO=C(OCC(COC(=O)n1ccnc1)OC(=O)n1ccnc1)n1cccc1
InChIInChI=1S/C16H15N5O6/c22-14(19-5-1-2-6-19)25-9-13(27-16(24)21-8-4-18-12-21)10-26-15(23)20-7-3-17-11-20/h1-8,11-13H,9-10H2
InChIKeyMLKFVAHARNVZJM-UHFFFAOYSA-N
XLogP1.60
TPSA119.47 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.33
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[2-(2-azidoethoxy)ethoxy]propan-2-yl imidazole-1-carboxylate
CID 58690258
2-methoxyethyl imidazole-1-carboxylate
CID 10583275
butyl imidazole-1-carboxylate
CID 12840941
2-phenylethyl imidazole-1-carboxylate
CID 15371420
4,4,4-trifluorobutyl imidazole-1-carboxylate
CID 71419641
(2-oxo-2-pyrrolidin-1-ylethyl) imidazole-1-carboxylate
CID 134348666
[(2R,3S)-3-(dimethylamino)-4-oxo-4-propan-2-yloxybutan-2-yl] imidazole-1-carboxylate
CID 169043110
4-amino-5-(imidazole-1-carbonyloxy)-5-oxopentanoic acid
CID 175038802
(2-methoxyphenyl)methyl imidazole-1-carboxylate
CID 170657703
(1-fluorosulfanyl-1,2,4-triazol-3-yl)methyl imidazole-1-carboxylate
CID 142433509
2-(2-chlorophenyl)ethyl imidazole-1-carboxylate
CID 143792756
pyrimidin-4-ylmethyl imidazole-1-carboxylate
CID 134348493

Frequently Asked Questions

What is the IUPAC name of [2-(imidazole-1-carbonyloxy)-3-(pyrrole-1-carbonyloxy)propyl] imidazole-1-carboxylate?
The IUPAC name of [2-(imidazole-1-carbonyloxy)-3-(pyrrole-1-carbonyloxy)propyl] imidazole-1-carboxylate (CID 166007787) is [2-(imidazole-1-carbonyloxy)-3-(pyrrole-1-carbonyloxy)propyl] imidazole-1-carboxylate.
What is the SMILES notation for [2-(imidazole-1-carbonyloxy)-3-(pyrrole-1-carbonyloxy)propyl] imidazole-1-carboxylate?
The canonical SMILES for [2-(imidazole-1-carbonyloxy)-3-(pyrrole-1-carbonyloxy)propyl] imidazole-1-carboxylate is O=C(OCC(COC(=O)n1ccnc1)OC(=O)n1ccnc1)n1cccc1.
What is the InChIKey of [2-(imidazole-1-carbonyloxy)-3-(pyrrole-1-carbonyloxy)propyl] imidazole-1-carboxylate?
The InChIKey is MLKFVAHARNVZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O6/c22-14(19-5-1-2-6-19)25-9-13(27-16(24)21-8-4-18-12-21)10-26-15(23)20-7-3-17-11-20/h1-8,11-13H,9-10H2.
What are the key properties of [2-(imidazole-1-carbonyloxy)-3-(pyrrole-1-carbonyloxy)propyl] imidazole-1-carboxylate?
[2-(imidazole-1-carbonyloxy)-3-(pyrrole-1-carbonyloxy)propyl] imidazole-1-carboxylate has a molecular weight of 373.33 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(imidazole-1-carbonyloxy)-3-(pyrrole-1-carbonyloxy)propyl] imidazole-1-carboxylate is sourced from PubChem (CID 166007787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).