methyl 2-[(E)-2-phenylethenyl]pyrrolo[1,2-b]pyridazine-7-carboxylate

C17H14N2O2 — CID 71652608

IUPACmethyl 2-[(E)-2-phenylethenyl]pyrrolo[1,2-b]pyridazine-7-carboxylate
SMILESCOC(=O)c1ccc2ccc(/C=C/c3ccccc3)nn12
InChIInChI=1S/C17H14N2O2/c1-21-17(20)16-12-11-15-10-9-14(18-19(15)16)8-7-13-5-3-2-4-6-13/h2-12H,1H3/b8-7+
InChIKeyAXSYIANTYUWGAD-BQYQJAHWSA-N
MW278.31 g/mol
LogP3.29
Rot. Bonds3

About methyl 2-[(E)-2-phenylethenyl]pyrrolo[1,2-b]pyridazine-7-carboxylate

methyl 2-[(E)-2-phenylethenyl]pyrrolo[1,2-b]pyridazine-7-carboxylate (PubChem CID 71652608) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl 2-[(E)-2-phenylethenyl]pyrrolo[1,2-b]pyridazine-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-2-phenylethenyl]pyrrolo[1,2-b]pyridazine-7-carboxylate
PubChem CID71652608
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Namemethyl 2-[(E)-2-phenylethenyl]pyrrolo[1,2-b]pyridazine-7-carboxylate
SMILESCOC(=O)c1ccc2ccc(/C=C/c3ccccc3)nn12
InChIInChI=1S/C17H14N2O2/c1-21-17(20)16-12-11-15-10-9-14(18-19(15)16)8-7-13-5-3-2-4-6-13/h2-12H,1H3/b8-7+
InChIKeyAXSYIANTYUWGAD-BQYQJAHWSA-N
XLogP3.29
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-phenylethenyl]pyrrolo[1,2-b]pyridazine-7-carboxylate?
The IUPAC name of methyl 2-[(E)-2-phenylethenyl]pyrrolo[1,2-b]pyridazine-7-carboxylate (CID 71652608) is methyl 2-[(E)-2-phenylethenyl]pyrrolo[1,2-b]pyridazine-7-carboxylate.
What is the SMILES notation for methyl 2-[(E)-2-phenylethenyl]pyrrolo[1,2-b]pyridazine-7-carboxylate?
The canonical SMILES for methyl 2-[(E)-2-phenylethenyl]pyrrolo[1,2-b]pyridazine-7-carboxylate is COC(=O)c1ccc2ccc(/C=C/c3ccccc3)nn12.
What is the InChIKey of methyl 2-[(E)-2-phenylethenyl]pyrrolo[1,2-b]pyridazine-7-carboxylate?
The InChIKey is AXSYIANTYUWGAD-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-21-17(20)16-12-11-15-10-9-14(18-19(15)16)8-7-13-5-3-2-4-6-13/h2-12H,1H3/b8-7+.
What are the key properties of methyl 2-[(E)-2-phenylethenyl]pyrrolo[1,2-b]pyridazine-7-carboxylate?
methyl 2-[(E)-2-phenylethenyl]pyrrolo[1,2-b]pyridazine-7-carboxylate has a molecular weight of 278.31 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-2-phenylethenyl]pyrrolo[1,2-b]pyridazine-7-carboxylate is sourced from PubChem (CID 71652608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).