ethyl 1-cyanopyrrolo[2,1-a]isoquinoline-3-carboxylate

C16H12N2O2 — CID 1278692

IUPACethyl 1-cyanopyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c2c3ccccc3ccn12
InChIInChI=1S/C16H12N2O2/c1-2-20-16(19)14-9-12(10-17)15-13-6-4-3-5-11(13)7-8-18(14)15/h3-9H,2H2,1H3
InChIKeyISOCJRWJKCBFMR-UHFFFAOYSA-N
MW264.28 g/mol
LogP3.14
Rot. Bonds2

About ethyl 1-cyanopyrrolo[2,1-a]isoquinoline-3-carboxylate

ethyl 1-cyanopyrrolo[2,1-a]isoquinoline-3-carboxylate (PubChem CID 1278692) has the molecular formula C16H12N2O2 and a molecular weight of 264.28 g/mol. Its IUPAC name is ethyl 1-cyanopyrrolo[2,1-a]isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyanopyrrolo[2,1-a]isoquinoline-3-carboxylate
PubChem CID1278692
Molecular FormulaC16H12N2O2
Molecular Weight264.28 g/mol
Exact Mass264.09
IUPAC Nameethyl 1-cyanopyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c2c3ccccc3ccn12
InChIInChI=1S/C16H12N2O2/c1-2-20-16(19)14-9-12(10-17)15-13-6-4-3-5-11(13)7-8-18(14)15/h3-9H,2H2,1H3
InChIKeyISOCJRWJKCBFMR-UHFFFAOYSA-N
XLogP3.14
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyanopyrrolo[2,1-a]isoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-cyanopyrrolo[2,1-a]isoquinoline-3-carboxylate (CID 1278692) is ethyl 1-cyanopyrrolo[2,1-a]isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-cyanopyrrolo[2,1-a]isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-cyanopyrrolo[2,1-a]isoquinoline-3-carboxylate is CCOC(=O)c1cc(C#N)c2c3ccccc3ccn12.
What is the InChIKey of ethyl 1-cyanopyrrolo[2,1-a]isoquinoline-3-carboxylate?
The InChIKey is ISOCJRWJKCBFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2/c1-2-20-16(19)14-9-12(10-17)15-13-6-4-3-5-11(13)7-8-18(14)15/h3-9H,2H2,1H3.
What are the key properties of ethyl 1-cyanopyrrolo[2,1-a]isoquinoline-3-carboxylate?
ethyl 1-cyanopyrrolo[2,1-a]isoquinoline-3-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyanopyrrolo[2,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 1278692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).