methyl 3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate

C12H11NO4 — CID 16768515

IUPACmethyl 3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate
SMILESCOC(=O)c1cc2cc3c(cc2[nH]1)OCCO3
InChIInChI=1S/C12H11NO4/c1-15-12(14)9-4-7-5-10-11(6-8(7)13-9)17-3-2-16-10/h4-6,13H,2-3H2,1H3
InChIKeyQEZXKLDRXONGKY-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.73
Rot. Bonds1

About methyl 3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate

methyl 3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate (PubChem CID 16768515) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is methyl 3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate
PubChem CID16768515
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Namemethyl 3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate
SMILESCOC(=O)c1cc2cc3c(cc2[nH]1)OCCO3
InChIInChI=1S/C12H11NO4/c1-15-12(14)9-4-7-5-10-11(6-8(7)13-9)17-3-2-16-10/h4-6,13H,2-3H2,1H3
InChIKeyQEZXKLDRXONGKY-UHFFFAOYSA-N
XLogP1.73
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate?
The IUPAC name of methyl 3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate (CID 16768515) is methyl 3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate.
What is the SMILES notation for methyl 3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate?
The canonical SMILES for methyl 3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate is COC(=O)c1cc2cc3c(cc2[nH]1)OCCO3.
What is the InChIKey of methyl 3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate?
The InChIKey is QEZXKLDRXONGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-15-12(14)9-4-7-5-10-11(6-8(7)13-9)17-3-2-16-10/h4-6,13H,2-3H2,1H3.
What are the key properties of methyl 3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate?
methyl 3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate has a molecular weight of 233.22 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate is sourced from PubChem (CID 16768515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).