[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 1-methylpyrrole-2-carboxylate

C12H13N3O3 — CID 6223637

IUPAC[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 1-methylpyrrole-2-carboxylate
SMILESC/C(N)=C(\C#N)C(=O)COC(=O)c1cccn1C
InChIInChI=1S/C12H13N3O3/c1-8(14)9(6-13)11(16)7-18-12(17)10-4-3-5-15(10)2/h3-5H,7,14H2,1-2H3/b9-8-
InChIKeyDOUGIUUJCCEWOV-HJWRWDBZSA-N
MW247.25 g/mol
LogP0.51
Rot. Bonds4

About [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 1-methylpyrrole-2-carboxylate

[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 1-methylpyrrole-2-carboxylate (PubChem CID 6223637) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 1-methylpyrrole-2-carboxylate
PubChem CID6223637
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 1-methylpyrrole-2-carboxylate
SMILESC/C(N)=C(\C#N)C(=O)COC(=O)c1cccn1C
InChIInChI=1S/C12H13N3O3/c1-8(14)9(6-13)11(16)7-18-12(17)10-4-3-5-15(10)2/h3-5H,7,14H2,1-2H3/b9-8-
InChIKeyDOUGIUUJCCEWOV-HJWRWDBZSA-N
XLogP0.51
TPSA98.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 1-methylpyrrole-2-carboxylate (CID 6223637) is [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 1-methylpyrrole-2-carboxylate is C/C(N)=C(\C#N)C(=O)COC(=O)c1cccn1C.
What is the InChIKey of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is DOUGIUUJCCEWOV-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-8(14)9(6-13)11(16)7-18-12(17)10-4-3-5-15(10)2/h3-5H,7,14H2,1-2H3/b9-8-.
What are the key properties of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 1-methylpyrrole-2-carboxylate?
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 6223637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).