methyl 5-[(pyrrol-1-ylamino)methyl]-1H-pyrrole-2-carboxylate

C11H13N3O2 — CID 79415396

IUPACmethyl 5-[(pyrrol-1-ylamino)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNn2cccc2)[nH]1
InChIInChI=1S/C11H13N3O2/c1-16-11(15)10-5-4-9(13-10)8-12-14-6-2-3-7-14/h2-7,12-13H,8H2,1H3
InChIKeyNMLNBEJGKCCEMW-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.35
Rot. Bonds4

About methyl 5-[(pyrrol-1-ylamino)methyl]-1H-pyrrole-2-carboxylate

methyl 5-[(pyrrol-1-ylamino)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 79415396) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 5-[(pyrrol-1-ylamino)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(pyrrol-1-ylamino)methyl]-1H-pyrrole-2-carboxylate
PubChem CID79415396
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Namemethyl 5-[(pyrrol-1-ylamino)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNn2cccc2)[nH]1
InChIInChI=1S/C11H13N3O2/c1-16-11(15)10-5-4-9(13-10)8-12-14-6-2-3-7-14/h2-7,12-13H,8H2,1H3
InChIKeyNMLNBEJGKCCEMW-UHFFFAOYSA-N
XLogP1.35
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(pyrrol-1-ylamino)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[(pyrrol-1-ylamino)methyl]-1H-pyrrole-2-carboxylate (CID 79415396) is methyl 5-[(pyrrol-1-ylamino)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[(pyrrol-1-ylamino)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[(pyrrol-1-ylamino)methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(CNn2cccc2)[nH]1.
What is the InChIKey of methyl 5-[(pyrrol-1-ylamino)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is NMLNBEJGKCCEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-16-11(15)10-5-4-9(13-10)8-12-14-6-2-3-7-14/h2-7,12-13H,8H2,1H3.
What are the key properties of methyl 5-[(pyrrol-1-ylamino)methyl]-1H-pyrrole-2-carboxylate?
methyl 5-[(pyrrol-1-ylamino)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 219.24 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(pyrrol-1-ylamino)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 79415396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).