6-amino-8-(3,4,5-trimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile

C20H18N2O6 — CID 3153314

IUPAC6-amino-8-(3,4,5-trimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc(OC)c1OC
InChIInChI=1S/C20H18N2O6/c1-23-16-4-10(5-17(24-2)19(16)25-3)18-11-6-14-15(27-9-26-14)7-13(11)28-20(22)12(18)8-21/h4-7,18H,9,22H2,1-3H3
InChIKeyLLTPNRJVRNURSX-UHFFFAOYSA-N
MW382.37 g/mol
LogP2.66
Rot. Bonds4

About 6-amino-8-(3,4,5-trimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile

6-amino-8-(3,4,5-trimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (PubChem CID 3153314) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is 6-amino-8-(3,4,5-trimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.

Molecular Properties

Compound Name6-amino-8-(3,4,5-trimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
PubChem CID3153314
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name6-amino-8-(3,4,5-trimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc(OC)c1OC
InChIInChI=1S/C20H18N2O6/c1-23-16-4-10(5-17(24-2)19(16)25-3)18-11-6-14-15(27-9-26-14)7-13(11)28-20(22)12(18)8-21/h4-7,18H,9,22H2,1-3H3
InChIKeyLLTPNRJVRNURSX-UHFFFAOYSA-N
XLogP2.66
TPSA105.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-amino-8-(3,4,5-trimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The IUPAC name of 6-amino-8-(3,4,5-trimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (CID 3153314) is 6-amino-8-(3,4,5-trimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.
What is the SMILES notation for 6-amino-8-(3,4,5-trimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The canonical SMILES for 6-amino-8-(3,4,5-trimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is COc1cc(C2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc(OC)c1OC.
What is the InChIKey of 6-amino-8-(3,4,5-trimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The InChIKey is LLTPNRJVRNURSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-23-16-4-10(5-17(24-2)19(16)25-3)18-11-6-14-15(27-9-26-14)7-13(11)28-20(22)12(18)8-21/h4-7,18H,9,22H2,1-3H3.
What are the key properties of 6-amino-8-(3,4,5-trimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
6-amino-8-(3,4,5-trimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile has a molecular weight of 382.37 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-(3,4,5-trimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is sourced from PubChem (CID 3153314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).