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

C11H9N3O3 — CID 21025096

IUPACethyl 3-isocyano-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate
SMILES[C-]#[N+]c1c[nH]n2cc(C(=O)OCC)cc2c1=O
InChIInChI=1S/C11H9N3O3/c1-3-17-11(16)7-4-9-10(15)8(12-2)5-13-14(9)6-7/h4-6,13H,3H2,1H3
InChIKeyKHGUEYAGHZDSPR-UHFFFAOYSA-N
MW231.21 g/mol
LogP1.36
Rot. Bonds2

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

ethyl 3-isocyano-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 21025096) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is ethyl 3-isocyano-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-isocyano-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate
PubChem CID21025096
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Nameethyl 3-isocyano-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate
SMILES[C-]#[N+]c1c[nH]n2cc(C(=O)OCC)cc2c1=O
InChIInChI=1S/C11H9N3O3/c1-3-17-11(16)7-4-9-10(15)8(12-2)5-13-14(9)6-7/h4-6,13H,3H2,1H3
InChIKeyKHGUEYAGHZDSPR-UHFFFAOYSA-N
XLogP1.36
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of ethyl 3-isocyano-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate (CID 21025096) is ethyl 3-isocyano-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 3-isocyano-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 3-isocyano-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate is [C-]#[N+]c1c[nH]n2cc(C(=O)OCC)cc2c1=O.
What is the InChIKey of ethyl 3-isocyano-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is KHGUEYAGHZDSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3/c1-3-17-11(16)7-4-9-10(15)8(12-2)5-13-14(9)6-7/h4-6,13H,3H2,1H3.
What are the key properties of ethyl 3-isocyano-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate?
ethyl 3-isocyano-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 231.21 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-isocyano-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 21025096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).