methyl 2-(oxomethylidene)spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-6-carboxylate

C12H10N2O3 — CID 176542377

IUPACmethyl 2-(oxomethylidene)spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-6-carboxylate
SMILESCOC(=O)c1ccc2c(n1)NC(=C=O)C21CC1
InChIInChI=1S/C12H10N2O3/c1-17-11(16)8-3-2-7-10(13-8)14-9(6-15)12(7)4-5-12/h2-3H,4-5H2,1H3,(H,13,14)
InChIKeyIVUNMKLBGGLNCT-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.04
Rot. Bonds1

About methyl 2-(oxomethylidene)spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-6-carboxylate

methyl 2-(oxomethylidene)spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-6-carboxylate (PubChem CID 176542377) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is methyl 2-(oxomethylidene)spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(oxomethylidene)spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-6-carboxylate
PubChem CID176542377
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Namemethyl 2-(oxomethylidene)spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-6-carboxylate
SMILESCOC(=O)c1ccc2c(n1)NC(=C=O)C21CC1
InChIInChI=1S/C12H10N2O3/c1-17-11(16)8-3-2-7-10(13-8)14-9(6-15)12(7)4-5-12/h2-3H,4-5H2,1H3,(H,13,14)
InChIKeyIVUNMKLBGGLNCT-UHFFFAOYSA-N
XLogP1.04
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(oxomethylidene)spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-6-carboxylate?
The IUPAC name of methyl 2-(oxomethylidene)spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-6-carboxylate (CID 176542377) is methyl 2-(oxomethylidene)spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-6-carboxylate.
What is the SMILES notation for methyl 2-(oxomethylidene)spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-6-carboxylate?
The canonical SMILES for methyl 2-(oxomethylidene)spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-6-carboxylate is COC(=O)c1ccc2c(n1)NC(=C=O)C21CC1.
What is the InChIKey of methyl 2-(oxomethylidene)spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-6-carboxylate?
The InChIKey is IVUNMKLBGGLNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c1-17-11(16)8-3-2-7-10(13-8)14-9(6-15)12(7)4-5-12/h2-3H,4-5H2,1H3,(H,13,14).
What are the key properties of methyl 2-(oxomethylidene)spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-6-carboxylate?
methyl 2-(oxomethylidene)spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-6-carboxylate has a molecular weight of 230.22 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(oxomethylidene)spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-6-carboxylate is sourced from PubChem (CID 176542377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).