2-amino-4-benzyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile

C17H14N2O3 — CID 660686

IUPAC2-amino-4-benzyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
SMILESCc1cc2c(c(=O)o1)C(Cc1ccccc1)C(C#N)=C(N)O2
InChIInChI=1S/C17H14N2O3/c1-10-7-14-15(17(20)21-10)12(13(9-18)16(19)22-14)8-11-5-3-2-4-6-11/h2-7,12H,8,19H2,1H3
InChIKeyPLHAHOKYJUCUBH-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.36
Rot. Bonds2

About 2-amino-4-benzyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile

2-amino-4-benzyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile (PubChem CID 660686) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-amino-4-benzyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-benzyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
PubChem CID660686
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name2-amino-4-benzyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
SMILESCc1cc2c(c(=O)o1)C(Cc1ccccc1)C(C#N)=C(N)O2
InChIInChI=1S/C17H14N2O3/c1-10-7-14-15(17(20)21-10)12(13(9-18)16(19)22-14)8-11-5-3-2-4-6-11/h2-7,12H,8,19H2,1H3
InChIKeyPLHAHOKYJUCUBH-UHFFFAOYSA-N
XLogP2.36
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-benzyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The IUPAC name of 2-amino-4-benzyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile (CID 660686) is 2-amino-4-benzyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile.
What is the SMILES notation for 2-amino-4-benzyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The canonical SMILES for 2-amino-4-benzyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile is Cc1cc2c(c(=O)o1)C(Cc1ccccc1)C(C#N)=C(N)O2.
What is the InChIKey of 2-amino-4-benzyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The InChIKey is PLHAHOKYJUCUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-10-7-14-15(17(20)21-10)12(13(9-18)16(19)22-14)8-11-5-3-2-4-6-11/h2-7,12H,8,19H2,1H3.
What are the key properties of 2-amino-4-benzyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
2-amino-4-benzyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile has a molecular weight of 294.31 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-benzyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile is sourced from PubChem (CID 660686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).