ethyl 2-[(E)-3-azido-3-oxoprop-1-enyl]-4-methylfuro[3,2-b]pyrrole-5-carboxylate

C13H12N4O4 — CID 23238201

IUPACethyl 2-[(E)-3-azido-3-oxoprop-1-enyl]-4-methylfuro[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2oc(/C=C/C(=O)N=[N+]=[N-])cc2n1C
InChIInChI=1S/C13H12N4O4/c1-3-20-13(19)10-7-11-9(17(10)2)6-8(21-11)4-5-12(18)15-16-14/h4-7H,3H2,1-2H3/b5-4+
InChIKeyIDHUBQMLMDSLOS-SNAWJCMRSA-N
MW288.26 g/mol
LogP2.80
Rot. Bonds4

About ethyl 2-[(E)-3-azido-3-oxoprop-1-enyl]-4-methylfuro[3,2-b]pyrrole-5-carboxylate

ethyl 2-[(E)-3-azido-3-oxoprop-1-enyl]-4-methylfuro[3,2-b]pyrrole-5-carboxylate (PubChem CID 23238201) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is ethyl 2-[(E)-3-azido-3-oxoprop-1-enyl]-4-methylfuro[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-3-azido-3-oxoprop-1-enyl]-4-methylfuro[3,2-b]pyrrole-5-carboxylate
PubChem CID23238201
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC Nameethyl 2-[(E)-3-azido-3-oxoprop-1-enyl]-4-methylfuro[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2oc(/C=C/C(=O)N=[N+]=[N-])cc2n1C
InChIInChI=1S/C13H12N4O4/c1-3-20-13(19)10-7-11-9(17(10)2)6-8(21-11)4-5-12(18)15-16-14/h4-7H,3H2,1-2H3/b5-4+
InChIKeyIDHUBQMLMDSLOS-SNAWJCMRSA-N
XLogP2.80
TPSA110.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-3-azido-3-oxoprop-1-enyl]-4-methylfuro[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 2-[(E)-3-azido-3-oxoprop-1-enyl]-4-methylfuro[3,2-b]pyrrole-5-carboxylate (CID 23238201) is ethyl 2-[(E)-3-azido-3-oxoprop-1-enyl]-4-methylfuro[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-3-azido-3-oxoprop-1-enyl]-4-methylfuro[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 2-[(E)-3-azido-3-oxoprop-1-enyl]-4-methylfuro[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2oc(/C=C/C(=O)N=[N+]=[N-])cc2n1C.
What is the InChIKey of ethyl 2-[(E)-3-azido-3-oxoprop-1-enyl]-4-methylfuro[3,2-b]pyrrole-5-carboxylate?
The InChIKey is IDHUBQMLMDSLOS-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H12N4O4/c1-3-20-13(19)10-7-11-9(17(10)2)6-8(21-11)4-5-12(18)15-16-14/h4-7H,3H2,1-2H3/b5-4+.
What are the key properties of ethyl 2-[(E)-3-azido-3-oxoprop-1-enyl]-4-methylfuro[3,2-b]pyrrole-5-carboxylate?
ethyl 2-[(E)-3-azido-3-oxoprop-1-enyl]-4-methylfuro[3,2-b]pyrrole-5-carboxylate has a molecular weight of 288.26 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-3-azido-3-oxoprop-1-enyl]-4-methylfuro[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 23238201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).