methyl 3-butyl-4H-selenopheno[3,2-b]pyrrole-5-carboxylate

C12H15NO2Se — CID 44543870

IUPACmethyl 3-butyl-4H-selenopheno[3,2-b]pyrrole-5-carboxylate
SMILESCCCCc1c[se]c2cc(C(=O)OC)[nH]c12
InChIInChI=1S/C12H15NO2Se/c1-3-4-5-8-7-16-10-6-9(12(14)15-2)13-11(8)10/h6-7,13H,3-5H2,1-2H3
InChIKeyNZSCHURCVLDYGO-UHFFFAOYSA-N
MW284.22 g/mol
LogP2.35
Rot. Bonds4

About methyl 3-butyl-4H-selenopheno[3,2-b]pyrrole-5-carboxylate

methyl 3-butyl-4H-selenopheno[3,2-b]pyrrole-5-carboxylate (PubChem CID 44543870) has the molecular formula C12H15NO2Se and a molecular weight of 284.22 g/mol. Its IUPAC name is methyl 3-butyl-4H-selenopheno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-butyl-4H-selenopheno[3,2-b]pyrrole-5-carboxylate
PubChem CID44543870
Molecular FormulaC12H15NO2Se
Molecular Weight284.22 g/mol
Exact Mass285.03
IUPAC Namemethyl 3-butyl-4H-selenopheno[3,2-b]pyrrole-5-carboxylate
SMILESCCCCc1c[se]c2cc(C(=O)OC)[nH]c12
InChIInChI=1S/C12H15NO2Se/c1-3-4-5-8-7-16-10-6-9(12(14)15-2)13-11(8)10/h6-7,13H,3-5H2,1-2H3
InChIKeyNZSCHURCVLDYGO-UHFFFAOYSA-N
XLogP2.35
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-butyl-4H-selenopheno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of methyl 3-butyl-4H-selenopheno[3,2-b]pyrrole-5-carboxylate (CID 44543870) is methyl 3-butyl-4H-selenopheno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 3-butyl-4H-selenopheno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl 3-butyl-4H-selenopheno[3,2-b]pyrrole-5-carboxylate is CCCCc1c[se]c2cc(C(=O)OC)[nH]c12.
What is the InChIKey of methyl 3-butyl-4H-selenopheno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is NZSCHURCVLDYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2Se/c1-3-4-5-8-7-16-10-6-9(12(14)15-2)13-11(8)10/h6-7,13H,3-5H2,1-2H3.
What are the key properties of methyl 3-butyl-4H-selenopheno[3,2-b]pyrrole-5-carboxylate?
methyl 3-butyl-4H-selenopheno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 284.22 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butyl-4H-selenopheno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 44543870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).