7-tert-butyl-5-oxochromeno[2,3-b]pyridine-3-carbonitrile

C17H14N2O2 — CID 12689259

IUPAC7-tert-butyl-5-oxochromeno[2,3-b]pyridine-3-carbonitrile
SMILESCC(C)(C)c1ccc2oc3ncc(C#N)cc3c(=O)c2c1
InChIInChI=1S/C17H14N2O2/c1-17(2,3)11-4-5-14-12(7-11)15(20)13-6-10(8-18)9-19-16(13)21-14/h4-7,9H,1-3H3
InChIKeyJWXMMTIMHZSRFT-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.51
Rot. Bonds

About 7-tert-butyl-5-oxochromeno[2,3-b]pyridine-3-carbonitrile

7-tert-butyl-5-oxochromeno[2,3-b]pyridine-3-carbonitrile (PubChem CID 12689259) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 7-tert-butyl-5-oxochromeno[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name7-tert-butyl-5-oxochromeno[2,3-b]pyridine-3-carbonitrile
PubChem CID12689259
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name7-tert-butyl-5-oxochromeno[2,3-b]pyridine-3-carbonitrile
SMILESCC(C)(C)c1ccc2oc3ncc(C#N)cc3c(=O)c2c1
InChIInChI=1S/C17H14N2O2/c1-17(2,3)11-4-5-14-12(7-11)15(20)13-6-10(8-18)9-19-16(13)21-14/h4-7,9H,1-3H3
InChIKeyJWXMMTIMHZSRFT-UHFFFAOYSA-N
XLogP3.51
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,7-ditert-butylxanthen-9-one
CID 10859809
2-(4-tert-butylphenyl)-5-oxochromeno[2,3-b]pyridine-3-carbonitrile
CID 7996574
2,8-ditert-butyldibenzofuran
CID 14914466
2-tert-butyl-5-methoxyxanthen-9-one
CID 164685848
2,7-bis[2-(4-methylphenyl)propan-2-yl]xanthen-9-one
CID 20631276
6-methyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile
CID 170251819
2-bromo-6-tert-butylxanthen-9-one
CID 146176297
(3E)-3-[(Z)-but-2-enylidene]-6-tert-butyl-2-methylidenechromen-4-one
CID 89054156
6-methyl-7-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile
CID 154615883
6-tert-butyl-1,3-benzoxazine-2,4-dione
CID 59410453
6-tert-butyl-4-hydroxychromen-2-one
CID 54694576
2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]pyridine-3,5-dicarbonitrile
CID 146653909

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-5-oxochromeno[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 7-tert-butyl-5-oxochromeno[2,3-b]pyridine-3-carbonitrile (CID 12689259) is 7-tert-butyl-5-oxochromeno[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 7-tert-butyl-5-oxochromeno[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 7-tert-butyl-5-oxochromeno[2,3-b]pyridine-3-carbonitrile is CC(C)(C)c1ccc2oc3ncc(C#N)cc3c(=O)c2c1.
What is the InChIKey of 7-tert-butyl-5-oxochromeno[2,3-b]pyridine-3-carbonitrile?
The InChIKey is JWXMMTIMHZSRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-17(2,3)11-4-5-14-12(7-11)15(20)13-6-10(8-18)9-19-16(13)21-14/h4-7,9H,1-3H3.
What are the key properties of 7-tert-butyl-5-oxochromeno[2,3-b]pyridine-3-carbonitrile?
7-tert-butyl-5-oxochromeno[2,3-b]pyridine-3-carbonitrile has a molecular weight of 278.31 g/mol, XLogP of 3.51, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-5-oxochromeno[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 12689259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).