methyl 4-(3-bromophenyl)-3-morpholin-4-yl-1H-pyrrole-2-carboxylate

C16H17BrN2O3 — CID 10785031

IUPACmethyl 4-(3-bromophenyl)-3-morpholin-4-yl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(-c2cccc(Br)c2)c1N1CCOCC1
InChIInChI=1S/C16H17BrN2O3/c1-21-16(20)14-15(19-5-7-22-8-6-19)13(10-18-14)11-3-2-4-12(17)9-11/h2-4,9-10,18H,5-8H2,1H3
InChIKeyUPABJRSZALVYMS-UHFFFAOYSA-N
MW365.23 g/mol
LogP3.07
Rot. Bonds3

About methyl 4-(3-bromophenyl)-3-morpholin-4-yl-1H-pyrrole-2-carboxylate

methyl 4-(3-bromophenyl)-3-morpholin-4-yl-1H-pyrrole-2-carboxylate (PubChem CID 10785031) has the molecular formula C16H17BrN2O3 and a molecular weight of 365.23 g/mol. Its IUPAC name is methyl 4-(3-bromophenyl)-3-morpholin-4-yl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-bromophenyl)-3-morpholin-4-yl-1H-pyrrole-2-carboxylate
PubChem CID10785031
Molecular FormulaC16H17BrN2O3
Molecular Weight365.23 g/mol
Exact Mass364.04
IUPAC Namemethyl 4-(3-bromophenyl)-3-morpholin-4-yl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(-c2cccc(Br)c2)c1N1CCOCC1
InChIInChI=1S/C16H17BrN2O3/c1-21-16(20)14-15(19-5-7-22-8-6-19)13(10-18-14)11-3-2-4-12(17)9-11/h2-4,9-10,18H,5-8H2,1H3
InChIKeyUPABJRSZALVYMS-UHFFFAOYSA-N
XLogP3.07
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-bromophenyl)-3-morpholin-4-yl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-(3-bromophenyl)-3-morpholin-4-yl-1H-pyrrole-2-carboxylate (CID 10785031) is methyl 4-(3-bromophenyl)-3-morpholin-4-yl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(3-bromophenyl)-3-morpholin-4-yl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(3-bromophenyl)-3-morpholin-4-yl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]cc(-c2cccc(Br)c2)c1N1CCOCC1.
What is the InChIKey of methyl 4-(3-bromophenyl)-3-morpholin-4-yl-1H-pyrrole-2-carboxylate?
The InChIKey is UPABJRSZALVYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3/c1-21-16(20)14-15(19-5-7-22-8-6-19)13(10-18-14)11-3-2-4-12(17)9-11/h2-4,9-10,18H,5-8H2,1H3.
What are the key properties of methyl 4-(3-bromophenyl)-3-morpholin-4-yl-1H-pyrrole-2-carboxylate?
methyl 4-(3-bromophenyl)-3-morpholin-4-yl-1H-pyrrole-2-carboxylate has a molecular weight of 365.23 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-bromophenyl)-3-morpholin-4-yl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10785031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).