methyl 1-cyanoindolizine-3-carboxylate

C11H8N2O2 — CID 11127276

IUPACmethyl 1-cyanoindolizine-3-carboxylate
SMILESCOC(=O)c1cc(C#N)c2ccccn12
InChIInChI=1S/C11H8N2O2/c1-15-11(14)10-6-8(7-12)9-4-2-3-5-13(9)10/h2-6H,1H3
InChIKeyNMPBIUFFOKNPMI-UHFFFAOYSA-N
MW200.20 g/mol
LogP1.60
Rot. Bonds1

About methyl 1-cyanoindolizine-3-carboxylate

methyl 1-cyanoindolizine-3-carboxylate (PubChem CID 11127276) has the molecular formula C11H8N2O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is methyl 1-cyanoindolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-cyanoindolizine-3-carboxylate
PubChem CID11127276
Molecular FormulaC11H8N2O2
Molecular Weight200.20 g/mol
Exact Mass200.06
IUPAC Namemethyl 1-cyanoindolizine-3-carboxylate
SMILESCOC(=O)c1cc(C#N)c2ccccn12
InChIInChI=1S/C11H8N2O2/c1-15-11(14)10-6-8(7-12)9-4-2-3-5-13(9)10/h2-6H,1H3
InChIKeyNMPBIUFFOKNPMI-UHFFFAOYSA-N
XLogP1.60
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyanoindolizine-3-carboxylic acid
CID 10888656
3-(furan-2-carbonyl)indolizine-1-carbonitrile
CID 102429783
methyl 3-(4-methylbenzoyl)indolizine-1-carboxylate
CID 51056212
methyl 3-(3-methylbenzoyl)indolizine-1-carboxylate
CID 54764304
methyl 7-cyano-4H-pyrrolo[1,2-a]benzimidazole-6-carboxylate
CID 70229624
methyl 3-chloroindolizine-1-carboxylate
CID 102287159
methyl 1-benzoyl-2-(4-cyanophenyl)indolizine-3-carboxylate
CID 11280435
ethyl (E)-2-cyano-3-[(1-cyano-4-oxoquinolizin-3-yl)amino]prop-2-enoate
CID 15828500
methyl 3-[1-(4-tert-butylphenyl)ethenyl]indolizine-1-carboxylate
CID 102172690
methyl 3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoyl]indolizine-1-carboxylate
CID 21245060
methyl 5-bromo-4-cyano-1-ethylpyrrole-2-carboxylate
CID 91673045
4-(1-cyanoindolizin-3-yl)-2-hydroxybenzoic acid
CID 46931655

Frequently Asked Questions

What is the IUPAC name of methyl 1-cyanoindolizine-3-carboxylate?
The IUPAC name of methyl 1-cyanoindolizine-3-carboxylate (CID 11127276) is methyl 1-cyanoindolizine-3-carboxylate.
What is the SMILES notation for methyl 1-cyanoindolizine-3-carboxylate?
The canonical SMILES for methyl 1-cyanoindolizine-3-carboxylate is COC(=O)c1cc(C#N)c2ccccn12.
What is the InChIKey of methyl 1-cyanoindolizine-3-carboxylate?
The InChIKey is NMPBIUFFOKNPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2/c1-15-11(14)10-6-8(7-12)9-4-2-3-5-13(9)10/h2-6H,1H3.
What are the key properties of methyl 1-cyanoindolizine-3-carboxylate?
methyl 1-cyanoindolizine-3-carboxylate has a molecular weight of 200.20 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cyanoindolizine-3-carboxylate is sourced from PubChem (CID 11127276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).