7-chloro-2,2-dimethyl-8-(4-methylphenyl)-6H-pyrano[3,2-c]pyridin-5-one

C17H16ClNO2 — CID 162652140

IUPAC7-chloro-2,2-dimethyl-8-(4-methylphenyl)-6H-pyrano[3,2-c]pyridin-5-one
SMILESCc1ccc(-c2c(Cl)[nH]c(=O)c3c2OC(C)(C)C=C3)cc1
InChIInChI=1S/C17H16ClNO2/c1-10-4-6-11(7-5-10)13-14-12(16(20)19-15(13)18)8-9-17(2,3)21-14/h4-9H,1-3H3,(H,19,20)
InChIKeyNGIJTBTZYQVJEF-UHFFFAOYSA-N
MW301.77 g/mol
LogP4.19
Rot. Bonds1

About 7-chloro-2,2-dimethyl-8-(4-methylphenyl)-6H-pyrano[3,2-c]pyridin-5-one

7-chloro-2,2-dimethyl-8-(4-methylphenyl)-6H-pyrano[3,2-c]pyridin-5-one (PubChem CID 162652140) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 7-chloro-2,2-dimethyl-8-(4-methylphenyl)-6H-pyrano[3,2-c]pyridin-5-one.

Molecular Properties

Compound Name7-chloro-2,2-dimethyl-8-(4-methylphenyl)-6H-pyrano[3,2-c]pyridin-5-one
PubChem CID162652140
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name7-chloro-2,2-dimethyl-8-(4-methylphenyl)-6H-pyrano[3,2-c]pyridin-5-one
SMILESCc1ccc(-c2c(Cl)[nH]c(=O)c3c2OC(C)(C)C=C3)cc1
InChIInChI=1S/C17H16ClNO2/c1-10-4-6-11(7-5-10)13-14-12(16(20)19-15(13)18)8-9-17(2,3)21-14/h4-9H,1-3H3,(H,19,20)
InChIKeyNGIJTBTZYQVJEF-UHFFFAOYSA-N
XLogP4.19
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2,2-dimethyl-8-(4-methylphenyl)-6H-pyrano[3,2-c]pyridin-5-one?
The IUPAC name of 7-chloro-2,2-dimethyl-8-(4-methylphenyl)-6H-pyrano[3,2-c]pyridin-5-one (CID 162652140) is 7-chloro-2,2-dimethyl-8-(4-methylphenyl)-6H-pyrano[3,2-c]pyridin-5-one.
What is the SMILES notation for 7-chloro-2,2-dimethyl-8-(4-methylphenyl)-6H-pyrano[3,2-c]pyridin-5-one?
The canonical SMILES for 7-chloro-2,2-dimethyl-8-(4-methylphenyl)-6H-pyrano[3,2-c]pyridin-5-one is Cc1ccc(-c2c(Cl)[nH]c(=O)c3c2OC(C)(C)C=C3)cc1.
What is the InChIKey of 7-chloro-2,2-dimethyl-8-(4-methylphenyl)-6H-pyrano[3,2-c]pyridin-5-one?
The InChIKey is NGIJTBTZYQVJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-10-4-6-11(7-5-10)13-14-12(16(20)19-15(13)18)8-9-17(2,3)21-14/h4-9H,1-3H3,(H,19,20).
What are the key properties of 7-chloro-2,2-dimethyl-8-(4-methylphenyl)-6H-pyrano[3,2-c]pyridin-5-one?
7-chloro-2,2-dimethyl-8-(4-methylphenyl)-6H-pyrano[3,2-c]pyridin-5-one has a molecular weight of 301.77 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2,2-dimethyl-8-(4-methylphenyl)-6H-pyrano[3,2-c]pyridin-5-one is sourced from PubChem (CID 162652140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).