methyl 1-[4-(aminomethyl)phenyl]pyrrole-2-carboxylate

C13H14N2O2 — CID 86071262

IUPACmethyl 1-[4-(aminomethyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1-c1ccc(CN)cc1
InChIInChI=1S/C13H14N2O2/c1-17-13(16)12-3-2-8-15(12)11-6-4-10(9-14)5-7-11/h2-8H,9,14H2,1H3
InChIKeyDYILILACKFWUBC-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.72
Rot. Bonds3

About methyl 1-[4-(aminomethyl)phenyl]pyrrole-2-carboxylate

methyl 1-[4-(aminomethyl)phenyl]pyrrole-2-carboxylate (PubChem CID 86071262) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is methyl 1-[4-(aminomethyl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(aminomethyl)phenyl]pyrrole-2-carboxylate
PubChem CID86071262
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Namemethyl 1-[4-(aminomethyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1-c1ccc(CN)cc1
InChIInChI=1S/C13H14N2O2/c1-17-13(16)12-3-2-8-15(12)11-6-4-10(9-14)5-7-11/h2-8H,9,14H2,1H3
InChIKeyDYILILACKFWUBC-UHFFFAOYSA-N
XLogP1.72
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(aminomethyl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-[4-(aminomethyl)phenyl]pyrrole-2-carboxylate (CID 86071262) is methyl 1-[4-(aminomethyl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[4-(aminomethyl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[4-(aminomethyl)phenyl]pyrrole-2-carboxylate is COC(=O)c1cccn1-c1ccc(CN)cc1.
What is the InChIKey of methyl 1-[4-(aminomethyl)phenyl]pyrrole-2-carboxylate?
The InChIKey is DYILILACKFWUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-17-13(16)12-3-2-8-15(12)11-6-4-10(9-14)5-7-11/h2-8H,9,14H2,1H3.
What are the key properties of methyl 1-[4-(aminomethyl)phenyl]pyrrole-2-carboxylate?
methyl 1-[4-(aminomethyl)phenyl]pyrrole-2-carboxylate has a molecular weight of 230.27 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(aminomethyl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 86071262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).