dimethyl 5-pyrrol-1-ylbenzene-1,3-dicarboxylate

C14H13NO4 — CID 18945171

IUPACdimethyl 5-pyrrol-1-ylbenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-n2cccc2)c1
InChIInChI=1S/C14H13NO4/c1-18-13(16)10-7-11(14(17)19-2)9-12(8-10)15-5-3-4-6-15/h3-9H,1-2H3
InChIKeyHJYYBZMOCGOELK-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.05
Rot. Bonds3

About dimethyl 5-pyrrol-1-ylbenzene-1,3-dicarboxylate

dimethyl 5-pyrrol-1-ylbenzene-1,3-dicarboxylate (PubChem CID 18945171) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is dimethyl 5-pyrrol-1-ylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-pyrrol-1-ylbenzene-1,3-dicarboxylate
PubChem CID18945171
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Namedimethyl 5-pyrrol-1-ylbenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-n2cccc2)c1
InChIInChI=1S/C14H13NO4/c1-18-13(16)10-7-11(14(17)19-2)9-12(8-10)15-5-3-4-6-15/h3-9H,1-2H3
InChIKeyHJYYBZMOCGOELK-UHFFFAOYSA-N
XLogP2.05
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-acetyl-5-pyrrol-1-ylbenzoate
CID 18945329
methyl 3-chloro-5-(2-oxo-1-pyridinyl)benzoate
CID 142687626
methyl 3-hydroxy-4-[(4-pyrrol-1-ylbenzoyl)amino]benzoate
CID 108744794
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 4-[(4-pyrrol-1-ylphenyl)methylcarbamoyl]benzoate
CID 4919619
dimethyl 5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-dicarboxylate
CID 91068057
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
dimethyl 5-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzene-1,3-dicarboxylate
CID 82195000
dimethyl 5-(4-methoxycarbonyltriazol-1-yl)benzene-1,3-dicarboxylate
CID 122241480
dimethyl 5-(4,4-difluoropiperidin-1-yl)benzene-1,3-dicarboxylate
CID 57496007
methyl 2-chloro-5-[(3-pyrrol-1-ylbenzoyl)amino]benzoate
CID 34160976

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-pyrrol-1-ylbenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-pyrrol-1-ylbenzene-1,3-dicarboxylate (CID 18945171) is dimethyl 5-pyrrol-1-ylbenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-pyrrol-1-ylbenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-pyrrol-1-ylbenzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(-n2cccc2)c1.
What is the InChIKey of dimethyl 5-pyrrol-1-ylbenzene-1,3-dicarboxylate?
The InChIKey is HJYYBZMOCGOELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-18-13(16)10-7-11(14(17)19-2)9-12(8-10)15-5-3-4-6-15/h3-9H,1-2H3.
What are the key properties of dimethyl 5-pyrrol-1-ylbenzene-1,3-dicarboxylate?
dimethyl 5-pyrrol-1-ylbenzene-1,3-dicarboxylate has a molecular weight of 259.26 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-pyrrol-1-ylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 18945171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).