1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;methanol

C11H17NO4 — CID 167509245

IUPAC1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;methanol
SMILESCO.O=c1ccn(C2CCC(CO)O2)cc1
InChIInChI=1S/C10H13NO3.CH4O/c12-7-9-1-2-10(14-9)11-5-3-8(13)4-6-11;1-2/h3-6,9-10,12H,1-2,7H2;2H,1H3
InChIKeyBACVYCSWCZPWMN-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.13
Rot. Bonds2

About 1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;methanol

1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;methanol (PubChem CID 167509245) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;methanol.

Molecular Properties

Compound Name1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;methanol
PubChem CID167509245
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;methanol
SMILESCO.O=c1ccn(C2CCC(CO)O2)cc1
InChIInChI=1S/C10H13NO3.CH4O/c12-7-9-1-2-10(14-9)11-5-3-8(13)4-6-11;1-2/h3-6,9-10,12H,1-2,7H2;2H,1H3
InChIKeyBACVYCSWCZPWMN-UHFFFAOYSA-N
XLogP0.13
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;methanol?
The IUPAC name of 1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;methanol (CID 167509245) is 1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;methanol.
What is the SMILES notation for 1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;methanol?
The canonical SMILES for 1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;methanol is CO.O=c1ccn(C2CCC(CO)O2)cc1.
What is the InChIKey of 1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;methanol?
The InChIKey is BACVYCSWCZPWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3.CH4O/c12-7-9-1-2-10(14-9)11-5-3-8(13)4-6-11;1-2/h3-6,9-10,12H,1-2,7H2;2H,1H3.
What are the key properties of 1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;methanol?
1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;methanol has a molecular weight of 227.26 g/mol, XLogP of 0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;methanol is sourced from PubChem (CID 167509245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).