2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

C17H14N2O4 — CID 2828627

IUPAC2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H14N2O4/c18-7-10-15(9-4-5-12-14(6-9)22-8-21-12)16-11(20)2-1-3-13(16)23-17(10)19/h4-6,15H,1-3,8,19H2
InChIKeyYGRNOACUBKUYAH-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.23
Rot. Bonds1

About 2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 2828627) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID2828627
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H14N2O4/c18-7-10-15(9-4-5-12-14(6-9)22-8-21-12)16-11(20)2-1-3-13(16)23-17(10)19/h4-6,15H,1-3,8,19H2
InChIKeyYGRNOACUBKUYAH-UHFFFAOYSA-N
XLogP2.23
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 2828627) is 2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccc2c(c1)OCO2.
What is the InChIKey of 2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is YGRNOACUBKUYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c18-7-10-15(9-4-5-12-14(6-9)22-8-21-12)16-11(20)2-1-3-13(16)23-17(10)19/h4-6,15H,1-3,8,19H2.
What are the key properties of 2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 310.31 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 2828627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).