[4-(3-chlorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridin-3-yl] hydrogen carbonate

C15H12ClNO5 — CID 70450376

IUPAC[4-(3-chlorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridin-3-yl] hydrogen carbonate
SMILESCC1=C(OC(=O)O)C(c2cccc(Cl)c2)C2=C(COC2=O)N1
InChIInChI=1S/C15H12ClNO5/c1-7-13(22-15(19)20)11(8-3-2-4-9(16)5-8)12-10(17-7)6-21-14(12)18/h2-5,11,17H,6H2,1H3,(H,19,20)
InChIKeyHDEFNYYFUPQJOM-UHFFFAOYSA-N
MW321.72 g/mol
LogP2.76
Rot. Bonds2

About [4-(3-chlorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridin-3-yl] hydrogen carbonate

[4-(3-chlorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridin-3-yl] hydrogen carbonate (PubChem CID 70450376) has the molecular formula C15H12ClNO5 and a molecular weight of 321.72 g/mol. Its IUPAC name is [4-(3-chlorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[4-(3-chlorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridin-3-yl] hydrogen carbonate
PubChem CID70450376
Molecular FormulaC15H12ClNO5
Molecular Weight321.72 g/mol
Exact Mass321.04
IUPAC Name[4-(3-chlorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridin-3-yl] hydrogen carbonate
SMILESCC1=C(OC(=O)O)C(c2cccc(Cl)c2)C2=C(COC2=O)N1
InChIInChI=1S/C15H12ClNO5/c1-7-13(22-15(19)20)11(8-3-2-4-9(16)5-8)12-10(17-7)6-21-14(12)18/h2-5,11,17H,6H2,1H3,(H,19,20)
InChIKeyHDEFNYYFUPQJOM-UHFFFAOYSA-N
XLogP2.76
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridin-3-yl] hydrogen carbonate?
The IUPAC name of [4-(3-chlorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridin-3-yl] hydrogen carbonate (CID 70450376) is [4-(3-chlorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridin-3-yl] hydrogen carbonate.
What is the SMILES notation for [4-(3-chlorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridin-3-yl] hydrogen carbonate?
The canonical SMILES for [4-(3-chlorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridin-3-yl] hydrogen carbonate is CC1=C(OC(=O)O)C(c2cccc(Cl)c2)C2=C(COC2=O)N1.
What is the InChIKey of [4-(3-chlorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridin-3-yl] hydrogen carbonate?
The InChIKey is HDEFNYYFUPQJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO5/c1-7-13(22-15(19)20)11(8-3-2-4-9(16)5-8)12-10(17-7)6-21-14(12)18/h2-5,11,17H,6H2,1H3,(H,19,20).
What are the key properties of [4-(3-chlorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridin-3-yl] hydrogen carbonate?
[4-(3-chlorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridin-3-yl] hydrogen carbonate has a molecular weight of 321.72 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridin-3-yl] hydrogen carbonate is sourced from PubChem (CID 70450376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).