2-amino-6,7-dimethoxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile

C20H18N2O6 — CID 22395321

IUPAC2-amino-6,7-dimethoxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile
SMILESCOc1cc2c(cc1OC)C(c1cc(OC)c3c(c1)OCO3)C(C#N)=C(N)O2
InChIInChI=1S/C20H18N2O6/c1-23-14-6-11-13(7-15(14)24-2)28-20(22)12(8-21)18(11)10-4-16(25-3)19-17(5-10)26-9-27-19/h4-7,18H,9,22H2,1-3H3
InChIKeyVXBHAZYLKCBWMI-UHFFFAOYSA-N
MW382.37 g/mol
LogP2.66
Rot. Bonds4

About 2-amino-6,7-dimethoxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile

2-amino-6,7-dimethoxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile (PubChem CID 22395321) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is 2-amino-6,7-dimethoxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6,7-dimethoxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile
PubChem CID22395321
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name2-amino-6,7-dimethoxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile
SMILESCOc1cc2c(cc1OC)C(c1cc(OC)c3c(c1)OCO3)C(C#N)=C(N)O2
InChIInChI=1S/C20H18N2O6/c1-23-14-6-11-13(7-15(14)24-2)28-20(22)12(8-21)18(11)10-4-16(25-3)19-17(5-10)26-9-27-19/h4-7,18H,9,22H2,1-3H3
InChIKeyVXBHAZYLKCBWMI-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 2-amino-6,7-dimethoxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-6,7-dimethoxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile (CID 22395321) is 2-amino-6,7-dimethoxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-6,7-dimethoxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-6,7-dimethoxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile is COc1cc2c(cc1OC)C(c1cc(OC)c3c(c1)OCO3)C(C#N)=C(N)O2.
What is the InChIKey of 2-amino-6,7-dimethoxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile?
The InChIKey is VXBHAZYLKCBWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-23-14-6-11-13(7-15(14)24-2)28-20(22)12(8-21)18(11)10-4-16(25-3)19-17(5-10)26-9-27-19/h4-7,18H,9,22H2,1-3H3.
What are the key properties of 2-amino-6,7-dimethoxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile?
2-amino-6,7-dimethoxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-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 2-amino-6,7-dimethoxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 22395321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).