methyl 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrole-2-carboxylate

C16H15N3O3 — CID 75526657

IUPACmethyl 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1Cc1nc(-c2ccccc2C)no1
InChIInChI=1S/C16H15N3O3/c1-11-6-3-4-7-12(11)15-17-14(22-18-15)10-19-9-5-8-13(19)16(20)21-2/h3-9H,10H2,1-2H3
InChIKeyFSIBJRQFMUWWNS-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.68
Rot. Bonds4

About methyl 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrole-2-carboxylate

methyl 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrole-2-carboxylate (PubChem CID 75526657) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is methyl 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrole-2-carboxylate
PubChem CID75526657
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Namemethyl 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1Cc1nc(-c2ccccc2C)no1
InChIInChI=1S/C16H15N3O3/c1-11-6-3-4-7-12(11)15-17-14(22-18-15)10-19-9-5-8-13(19)16(20)21-2/h3-9H,10H2,1-2H3
InChIKeyFSIBJRQFMUWWNS-UHFFFAOYSA-N
XLogP2.68
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrole-2-carboxylate (CID 75526657) is methyl 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrole-2-carboxylate is COC(=O)c1cccn1Cc1nc(-c2ccccc2C)no1.
What is the InChIKey of methyl 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrole-2-carboxylate?
The InChIKey is FSIBJRQFMUWWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-11-6-3-4-7-12(11)15-17-14(22-18-15)10-19-9-5-8-13(19)16(20)21-2/h3-9H,10H2,1-2H3.
What are the key properties of methyl 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrole-2-carboxylate?
methyl 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrole-2-carboxylate has a molecular weight of 297.31 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrole-2-carboxylate is sourced from PubChem (CID 75526657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).