ethyl 3-isocyano-5-methoxy-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate

C12H11N3O4 — CID 21025137

IUPACethyl 3-isocyano-5-methoxy-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate
SMILES[C-]#[N+]c1c[nH]n2cc(C(=O)OCC)c(OC)c2c1=O
InChIInChI=1S/C12H11N3O4/c1-4-19-12(17)7-6-15-9(11(7)18-3)10(16)8(13-2)5-14-15/h5-6,14H,4H2,1,3H3
InChIKeyKIPARWZOZLRVDM-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.36
Rot. Bonds3

About ethyl 3-isocyano-5-methoxy-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate

ethyl 3-isocyano-5-methoxy-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 21025137) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is ethyl 3-isocyano-5-methoxy-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-isocyano-5-methoxy-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate
PubChem CID21025137
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Nameethyl 3-isocyano-5-methoxy-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate
SMILES[C-]#[N+]c1c[nH]n2cc(C(=O)OCC)c(OC)c2c1=O
InChIInChI=1S/C12H11N3O4/c1-4-19-12(17)7-6-15-9(11(7)18-3)10(16)8(13-2)5-14-15/h5-6,14H,4H2,1,3H3
InChIKeyKIPARWZOZLRVDM-UHFFFAOYSA-N
XLogP1.36
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-isocyano-5-methoxy-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of ethyl 3-isocyano-5-methoxy-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate (CID 21025137) is ethyl 3-isocyano-5-methoxy-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 3-isocyano-5-methoxy-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 3-isocyano-5-methoxy-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate is [C-]#[N+]c1c[nH]n2cc(C(=O)OCC)c(OC)c2c1=O.
What is the InChIKey of ethyl 3-isocyano-5-methoxy-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is KIPARWZOZLRVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-4-19-12(17)7-6-15-9(11(7)18-3)10(16)8(13-2)5-14-15/h5-6,14H,4H2,1,3H3.
What are the key properties of ethyl 3-isocyano-5-methoxy-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate?
ethyl 3-isocyano-5-methoxy-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 261.24 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-isocyano-5-methoxy-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 21025137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).