2-amino-5-oxo-4-pentan-3-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile

C18H18N2O3 — CID 3128148

IUPAC2-amino-5-oxo-4-pentan-3-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESCCC(CC)C1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21
InChIInChI=1S/C18H18N2O3/c1-3-10(4-2)14-12(9-19)17(20)23-16-11-7-5-6-8-13(11)22-18(21)15(14)16/h5-8,10,14H,3-4,20H2,1-2H3
InChIKeyVJQJDUZQRWXLEL-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.40
Rot. Bonds3

About 2-amino-5-oxo-4-pentan-3-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile

2-amino-5-oxo-4-pentan-3-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 3128148) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-amino-5-oxo-4-pentan-3-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-oxo-4-pentan-3-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile
PubChem CID3128148
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name2-amino-5-oxo-4-pentan-3-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESCCC(CC)C1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21
InChIInChI=1S/C18H18N2O3/c1-3-10(4-2)14-12(9-19)17(20)23-16-11-7-5-6-8-13(11)22-18(21)15(14)16/h5-8,10,14H,3-4,20H2,1-2H3
InChIKeyVJQJDUZQRWXLEL-UHFFFAOYSA-N
XLogP3.40
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-oxo-4-pentan-3-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The IUPAC name of 2-amino-5-oxo-4-pentan-3-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 3128148) is 2-amino-5-oxo-4-pentan-3-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-5-oxo-4-pentan-3-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-5-oxo-4-pentan-3-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile is CCC(CC)C1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21.
What is the InChIKey of 2-amino-5-oxo-4-pentan-3-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The InChIKey is VJQJDUZQRWXLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-3-10(4-2)14-12(9-19)17(20)23-16-11-7-5-6-8-13(11)22-18(21)15(14)16/h5-8,10,14H,3-4,20H2,1-2H3.
What are the key properties of 2-amino-5-oxo-4-pentan-3-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile?
2-amino-5-oxo-4-pentan-3-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 310.35 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-oxo-4-pentan-3-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 3128148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).