ethyl 3-cyano-4-(2-fluoro-4-nitrophenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate

C18H13FN4O5 — CID 58799028

IUPACethyl 3-cyano-4-(2-fluoro-4-nitrophenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Oc3ccc([N+](=O)[O-])cc3F)c2c1C
InChIInChI=1S/C18H13FN4O5/c1-3-27-18(24)13-9-22-16(10(13)2)17(11(7-20)8-21-22)28-15-5-4-12(23(25)26)6-14(15)19/h4-6,8-9H,3H2,1-2H3
InChIKeyOTOUTSVRHMBOGY-UHFFFAOYSA-N
MW384.32 g/mol
LogP3.53
Rot. Bonds5

About ethyl 3-cyano-4-(2-fluoro-4-nitrophenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate

ethyl 3-cyano-4-(2-fluoro-4-nitrophenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 58799028) has the molecular formula C18H13FN4O5 and a molecular weight of 384.32 g/mol. Its IUPAC name is ethyl 3-cyano-4-(2-fluoro-4-nitrophenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-4-(2-fluoro-4-nitrophenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
PubChem CID58799028
Molecular FormulaC18H13FN4O5
Molecular Weight384.32 g/mol
Exact Mass384.09
IUPAC Nameethyl 3-cyano-4-(2-fluoro-4-nitrophenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Oc3ccc([N+](=O)[O-])cc3F)c2c1C
InChIInChI=1S/C18H13FN4O5/c1-3-27-18(24)13-9-22-16(10(13)2)17(11(7-20)8-21-22)28-15-5-4-12(23(25)26)6-14(15)19/h4-6,8-9H,3H2,1-2H3
InChIKeyOTOUTSVRHMBOGY-UHFFFAOYSA-N
XLogP3.53
TPSA119.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-4-(2-fluoro-4-nitrophenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-4-(2-fluoro-4-nitrophenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate (CID 58799028) is ethyl 3-cyano-4-(2-fluoro-4-nitrophenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-4-(2-fluoro-4-nitrophenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-4-(2-fluoro-4-nitrophenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate is CCOC(=O)c1cn2ncc(C#N)c(Oc3ccc([N+](=O)[O-])cc3F)c2c1C.
What is the InChIKey of ethyl 3-cyano-4-(2-fluoro-4-nitrophenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is OTOUTSVRHMBOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O5/c1-3-27-18(24)13-9-22-16(10(13)2)17(11(7-20)8-21-22)28-15-5-4-12(23(25)26)6-14(15)19/h4-6,8-9H,3H2,1-2H3.
What are the key properties of ethyl 3-cyano-4-(2-fluoro-4-nitrophenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
ethyl 3-cyano-4-(2-fluoro-4-nitrophenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 384.32 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-4-(2-fluoro-4-nitrophenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 58799028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).