2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile

C18H14N2O6 — CID 646737

IUPAC2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc2c1OCO2
InChIInChI=1S/C18H14N2O6/c1-8-3-11-15(18(21)25-8)14(10(6-19)17(20)26-11)9-4-12(22-2)16-13(5-9)23-7-24-16/h3-5,14H,7,20H2,1-2H3
InChIKeyLEMYLEOOQWKHGO-UHFFFAOYSA-N
MW354.32 g/mol
LogP1.90
Rot. Bonds2

About 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile

2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile (PubChem CID 646737) has the molecular formula C18H14N2O6 and a molecular weight of 354.32 g/mol. Its IUPAC name is 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
PubChem CID646737
Molecular FormulaC18H14N2O6
Molecular Weight354.32 g/mol
Exact Mass354.09
IUPAC Name2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc2c1OCO2
InChIInChI=1S/C18H14N2O6/c1-8-3-11-15(18(21)25-8)14(10(6-19)17(20)26-11)9-4-12(22-2)16-13(5-9)23-7-24-16/h3-5,14H,7,20H2,1-2H3
InChIKeyLEMYLEOOQWKHGO-UHFFFAOYSA-N
XLogP1.90
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The IUPAC name of 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile (CID 646737) is 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The canonical SMILES for 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile is COc1cc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc2c1OCO2.
What is the InChIKey of 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The InChIKey is LEMYLEOOQWKHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O6/c1-8-3-11-15(18(21)25-8)14(10(6-19)17(20)26-11)9-4-12(22-2)16-13(5-9)23-7-24-16/h3-5,14H,7,20H2,1-2H3.
What are the key properties of 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile has a molecular weight of 354.32 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile is sourced from PubChem (CID 646737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).