2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

C20H20N2O5 — CID 2837577

IUPAC2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc2c1OCO2
InChIInChI=1S/C20H20N2O5/c1-20(2)6-12(23)17-15(7-20)27-19(22)11(8-21)16(17)10-4-13(24-3)18-14(5-10)25-9-26-18/h4-5,16H,6-7,9,22H2,1-3H3
InChIKeyVBIXZKWTYTWWLI-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.87
Rot. Bonds2

About 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 2837577) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID2837577
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc2c1OCO2
InChIInChI=1S/C20H20N2O5/c1-20(2)6-12(23)17-15(7-20)27-19(22)11(8-21)16(17)10-4-13(24-3)18-14(5-10)25-9-26-18/h4-5,16H,6-7,9,22H2,1-3H3
InChIKeyVBIXZKWTYTWWLI-UHFFFAOYSA-N
XLogP2.87
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 2837577) is 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc2c1OCO2.
What is the InChIKey of 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is VBIXZKWTYTWWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-20(2)6-12(23)17-15(7-20)27-19(22)11(8-21)16(17)10-4-13(24-3)18-14(5-10)25-9-26-18/h4-5,16H,6-7,9,22H2,1-3H3.
What are the key properties of 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 368.39 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 2837577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).