6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile

C13H12N2O2 — CID 11499585

IUPAC6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile
SMILESCCn1cc(C#N)c2cc3c(cc21)OCCO3
InChIInChI=1S/C13H12N2O2/c1-2-15-8-9(7-14)10-5-12-13(6-11(10)15)17-4-3-16-12/h5-6,8H,2-4H2,1H3
InChIKeyCIUKJFZKEIRTKQ-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.30
Rot. Bonds1

About 6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile

6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile (PubChem CID 11499585) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile.

Molecular Properties

Compound Name6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile
PubChem CID11499585
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile
SMILESCCn1cc(C#N)c2cc3c(cc21)OCCO3
InChIInChI=1S/C13H12N2O2/c1-2-15-8-9(7-14)10-5-12-13(6-11(10)15)17-4-3-16-12/h5-6,8H,2-4H2,1H3
InChIKeyCIUKJFZKEIRTKQ-UHFFFAOYSA-N
XLogP2.30
TPSA47.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile?
The IUPAC name of 6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile (CID 11499585) is 6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile.
What is the SMILES notation for 6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile?
The canonical SMILES for 6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile is CCn1cc(C#N)c2cc3c(cc21)OCCO3.
What is the InChIKey of 6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile?
The InChIKey is CIUKJFZKEIRTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-2-15-8-9(7-14)10-5-12-13(6-11(10)15)17-4-3-16-12/h5-6,8H,2-4H2,1H3.
What are the key properties of 6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile?
6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile has a molecular weight of 228.25 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile is sourced from PubChem (CID 11499585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).