2,10-dioxo-8-propan-2-yl-1H-chromeno[3,2-b]pyridine-3-carbonitrile

C16H12N2O3 — CID 20561054

IUPAC2,10-dioxo-8-propan-2-yl-1H-chromeno[3,2-b]pyridine-3-carbonitrile
SMILESCC(C)c1ccc2oc3cc(C#N)c(=O)[nH]c3c(=O)c2c1
InChIInChI=1S/C16H12N2O3/c1-8(2)9-3-4-12-11(5-9)15(19)14-13(21-12)6-10(7-17)16(20)18-14/h3-6,8H,1-2H3,(H,18,20)
InChIKeyAOUOWSMHNGPRPU-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.63
Rot. Bonds1

About 2,10-dioxo-8-propan-2-yl-1H-chromeno[3,2-b]pyridine-3-carbonitrile

2,10-dioxo-8-propan-2-yl-1H-chromeno[3,2-b]pyridine-3-carbonitrile (PubChem CID 20561054) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2,10-dioxo-8-propan-2-yl-1H-chromeno[3,2-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2,10-dioxo-8-propan-2-yl-1H-chromeno[3,2-b]pyridine-3-carbonitrile
PubChem CID20561054
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name2,10-dioxo-8-propan-2-yl-1H-chromeno[3,2-b]pyridine-3-carbonitrile
SMILESCC(C)c1ccc2oc3cc(C#N)c(=O)[nH]c3c(=O)c2c1
InChIInChI=1S/C16H12N2O3/c1-8(2)9-3-4-12-11(5-9)15(19)14-13(21-12)6-10(7-17)16(20)18-14/h3-6,8H,1-2H3,(H,18,20)
InChIKeyAOUOWSMHNGPRPU-UHFFFAOYSA-N
XLogP2.63
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,10-dioxo-8-propan-2-yl-1H-chromeno[3,2-b]pyridine-3-carbonitrile?
The IUPAC name of 2,10-dioxo-8-propan-2-yl-1H-chromeno[3,2-b]pyridine-3-carbonitrile (CID 20561054) is 2,10-dioxo-8-propan-2-yl-1H-chromeno[3,2-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2,10-dioxo-8-propan-2-yl-1H-chromeno[3,2-b]pyridine-3-carbonitrile?
The canonical SMILES for 2,10-dioxo-8-propan-2-yl-1H-chromeno[3,2-b]pyridine-3-carbonitrile is CC(C)c1ccc2oc3cc(C#N)c(=O)[nH]c3c(=O)c2c1.
What is the InChIKey of 2,10-dioxo-8-propan-2-yl-1H-chromeno[3,2-b]pyridine-3-carbonitrile?
The InChIKey is AOUOWSMHNGPRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c1-8(2)9-3-4-12-11(5-9)15(19)14-13(21-12)6-10(7-17)16(20)18-14/h3-6,8H,1-2H3,(H,18,20).
What are the key properties of 2,10-dioxo-8-propan-2-yl-1H-chromeno[3,2-b]pyridine-3-carbonitrile?
2,10-dioxo-8-propan-2-yl-1H-chromeno[3,2-b]pyridine-3-carbonitrile has a molecular weight of 280.28 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,10-dioxo-8-propan-2-yl-1H-chromeno[3,2-b]pyridine-3-carbonitrile is sourced from PubChem (CID 20561054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).