5-chloro-3-(dihydroxymethyl)-4,6-dimethyl-1H-pyridin-2-one

C8H10ClNO3 — CID 135395307

IUPAC5-chloro-3-(dihydroxymethyl)-4,6-dimethyl-1H-pyridin-2-one
SMILESCc1[nH]c(=O)c(C(O)O)c(C)c1Cl
InChIInChI=1S/C8H10ClNO3/c1-3-5(8(12)13)7(11)10-4(2)6(3)9/h8,12-13H,1-2H3,(H,10,11)
InChIKeyIZDFUBRVQBVACB-UHFFFAOYSA-N
MW203.62 g/mol
LogP0.63
Rot. Bonds1

About 5-chloro-3-(dihydroxymethyl)-4,6-dimethyl-1H-pyridin-2-one

5-chloro-3-(dihydroxymethyl)-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 135395307) has the molecular formula C8H10ClNO3 and a molecular weight of 203.62 g/mol. Its IUPAC name is 5-chloro-3-(dihydroxymethyl)-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name5-chloro-3-(dihydroxymethyl)-4,6-dimethyl-1H-pyridin-2-one
PubChem CID135395307
Molecular FormulaC8H10ClNO3
Molecular Weight203.62 g/mol
Exact Mass203.03
IUPAC Name5-chloro-3-(dihydroxymethyl)-4,6-dimethyl-1H-pyridin-2-one
SMILESCc1[nH]c(=O)c(C(O)O)c(C)c1Cl
InChIInChI=1S/C8H10ClNO3/c1-3-5(8(12)13)7(11)10-4(2)6(3)9/h8,12-13H,1-2H3,(H,10,11)
InChIKeyIZDFUBRVQBVACB-UHFFFAOYSA-N
XLogP0.63
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.62
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(dihydroxymethyl)-4,6-dimethyl-1H-pyridin-2-one?
The IUPAC name of 5-chloro-3-(dihydroxymethyl)-4,6-dimethyl-1H-pyridin-2-one (CID 135395307) is 5-chloro-3-(dihydroxymethyl)-4,6-dimethyl-1H-pyridin-2-one.
What is the SMILES notation for 5-chloro-3-(dihydroxymethyl)-4,6-dimethyl-1H-pyridin-2-one?
The canonical SMILES for 5-chloro-3-(dihydroxymethyl)-4,6-dimethyl-1H-pyridin-2-one is Cc1[nH]c(=O)c(C(O)O)c(C)c1Cl.
What is the InChIKey of 5-chloro-3-(dihydroxymethyl)-4,6-dimethyl-1H-pyridin-2-one?
The InChIKey is IZDFUBRVQBVACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO3/c1-3-5(8(12)13)7(11)10-4(2)6(3)9/h8,12-13H,1-2H3,(H,10,11).
What are the key properties of 5-chloro-3-(dihydroxymethyl)-4,6-dimethyl-1H-pyridin-2-one?
5-chloro-3-(dihydroxymethyl)-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 203.62 g/mol, XLogP of 0.63, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(dihydroxymethyl)-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 135395307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).