methyl 5-(aminomethyl)-1-methylpyrrole-2-carboxylate

C8H12N2O2 — CID 58009672

IUPACmethyl 5-(aminomethyl)-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CN)n1C
InChIInChI=1S/C8H12N2O2/c1-10-6(5-9)3-4-7(10)8(11)12-2/h3-4H,5,9H2,1-2H3
InChIKeyCVPFVCOVAVTOMW-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.27
Rot. Bonds2

About methyl 5-(aminomethyl)-1-methylpyrrole-2-carboxylate

methyl 5-(aminomethyl)-1-methylpyrrole-2-carboxylate (PubChem CID 58009672) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is methyl 5-(aminomethyl)-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(aminomethyl)-1-methylpyrrole-2-carboxylate
PubChem CID58009672
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Namemethyl 5-(aminomethyl)-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CN)n1C
InChIInChI=1S/C8H12N2O2/c1-10-6(5-9)3-4-7(10)8(11)12-2/h3-4H,5,9H2,1-2H3
InChIKeyCVPFVCOVAVTOMW-UHFFFAOYSA-N
XLogP0.27
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(aminomethyl)-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 5-(aminomethyl)-1-methylpyrrole-2-carboxylate (CID 58009672) is methyl 5-(aminomethyl)-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-(aminomethyl)-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 5-(aminomethyl)-1-methylpyrrole-2-carboxylate is COC(=O)c1ccc(CN)n1C.
What is the InChIKey of methyl 5-(aminomethyl)-1-methylpyrrole-2-carboxylate?
The InChIKey is CVPFVCOVAVTOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-10-6(5-9)3-4-7(10)8(11)12-2/h3-4H,5,9H2,1-2H3.
What are the key properties of methyl 5-(aminomethyl)-1-methylpyrrole-2-carboxylate?
methyl 5-(aminomethyl)-1-methylpyrrole-2-carboxylate has a molecular weight of 168.20 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(aminomethyl)-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 58009672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).