ethyl 5-amino-4-anilino-2-iminopyrrole-3-carboxylate

C13H14N4O2 — CID 137292160

IUPACethyl 5-amino-4-anilino-2-iminopyrrole-3-carboxylate
SMILES[H]/N=C1\N=C(N)C(Nc2ccccc2)=C1C(=O)OCC
InChIInChI=1S/C13H14N4O2/c1-2-19-13(18)9-10(12(15)17-11(9)14)16-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H4,14,15,16,17)
InChIKeyIULSCKMNPVIHLS-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.26
Rot. Bonds4

About ethyl 5-amino-4-anilino-2-iminopyrrole-3-carboxylate

ethyl 5-amino-4-anilino-2-iminopyrrole-3-carboxylate (PubChem CID 137292160) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is ethyl 5-amino-4-anilino-2-iminopyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-anilino-2-iminopyrrole-3-carboxylate
PubChem CID137292160
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Nameethyl 5-amino-4-anilino-2-iminopyrrole-3-carboxylate
SMILES[H]/N=C1\N=C(N)C(Nc2ccccc2)=C1C(=O)OCC
InChIInChI=1S/C13H14N4O2/c1-2-19-13(18)9-10(12(15)17-11(9)14)16-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H4,14,15,16,17)
InChIKeyIULSCKMNPVIHLS-UHFFFAOYSA-N
XLogP1.26
TPSA100.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-anilino-2-iminopyrrole-3-carboxylate?
The IUPAC name of ethyl 5-amino-4-anilino-2-iminopyrrole-3-carboxylate (CID 137292160) is ethyl 5-amino-4-anilino-2-iminopyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-anilino-2-iminopyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-amino-4-anilino-2-iminopyrrole-3-carboxylate is [H]/N=C1\N=C(N)C(Nc2ccccc2)=C1C(=O)OCC.
What is the InChIKey of ethyl 5-amino-4-anilino-2-iminopyrrole-3-carboxylate?
The InChIKey is IULSCKMNPVIHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-2-19-13(18)9-10(12(15)17-11(9)14)16-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H4,14,15,16,17).
What are the key properties of ethyl 5-amino-4-anilino-2-iminopyrrole-3-carboxylate?
ethyl 5-amino-4-anilino-2-iminopyrrole-3-carboxylate has a molecular weight of 258.28 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-anilino-2-iminopyrrole-3-carboxylate is sourced from PubChem (CID 137292160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).