methyl 5-carbamimidoyl-3-methyl-1H-pyrrole-2-carboxylate

C8H11N3O2 — CID 136922737

IUPACmethyl 5-carbamimidoyl-3-methyl-1H-pyrrole-2-carboxylate
SMILES[H]/N=C(\N)c1cc(C)c(C(=O)OC)[nH]1
InChIInChI=1S/C8H11N3O2/c1-4-3-5(7(9)10)11-6(4)8(12)13-2/h3,11H,1-2H3,(H3,9,10)
InChIKeyOTYVWAOBKZNMLE-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.39
Rot. Bonds2

About methyl 5-carbamimidoyl-3-methyl-1H-pyrrole-2-carboxylate

methyl 5-carbamimidoyl-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 136922737) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is methyl 5-carbamimidoyl-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-carbamimidoyl-3-methyl-1H-pyrrole-2-carboxylate
PubChem CID136922737
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Namemethyl 5-carbamimidoyl-3-methyl-1H-pyrrole-2-carboxylate
SMILES[H]/N=C(\N)c1cc(C)c(C(=O)OC)[nH]1
InChIInChI=1S/C8H11N3O2/c1-4-3-5(7(9)10)11-6(4)8(12)13-2/h3,11H,1-2H3,(H3,9,10)
InChIKeyOTYVWAOBKZNMLE-UHFFFAOYSA-N
XLogP0.39
TPSA91.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-carbamimidoyl-3-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-carbamimidoyl-3-methyl-1H-pyrrole-2-carboxylate (CID 136922737) is methyl 5-carbamimidoyl-3-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-carbamimidoyl-3-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-carbamimidoyl-3-methyl-1H-pyrrole-2-carboxylate is [H]/N=C(\N)c1cc(C)c(C(=O)OC)[nH]1.
What is the InChIKey of methyl 5-carbamimidoyl-3-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is OTYVWAOBKZNMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-4-3-5(7(9)10)11-6(4)8(12)13-2/h3,11H,1-2H3,(H3,9,10).
What are the key properties of methyl 5-carbamimidoyl-3-methyl-1H-pyrrole-2-carboxylate?
methyl 5-carbamimidoyl-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 181.19 g/mol, XLogP of 0.39, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-carbamimidoyl-3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 136922737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).