6-cyclopropyl-4-(dihydroxymethyl)-3-(2-methylpropanimidoyl)-1H-pyridin-2-one

C13H18N2O3 — CID 137203513

IUPAC6-cyclopropyl-4-(dihydroxymethyl)-3-(2-methylpropanimidoyl)-1H-pyridin-2-one
SMILES[H]/N=C(/c1c(C(O)O)cc(C2CC2)[nH]c1=O)C(C)C
InChIInChI=1S/C13H18N2O3/c1-6(2)11(14)10-8(13(17)18)5-9(7-3-4-7)15-12(10)16/h5-7,13-14,17-18H,3-4H2,1-2H3,(H,15,16)/b14-11+
InChIKeyZOJUYFPQALFCNT-SDNWHVSQSA-N
MW250.30 g/mol
LogP1.26
Rot. Bonds4

About 6-cyclopropyl-4-(dihydroxymethyl)-3-(2-methylpropanimidoyl)-1H-pyridin-2-one

6-cyclopropyl-4-(dihydroxymethyl)-3-(2-methylpropanimidoyl)-1H-pyridin-2-one (PubChem CID 137203513) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 6-cyclopropyl-4-(dihydroxymethyl)-3-(2-methylpropanimidoyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name6-cyclopropyl-4-(dihydroxymethyl)-3-(2-methylpropanimidoyl)-1H-pyridin-2-one
PubChem CID137203513
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name6-cyclopropyl-4-(dihydroxymethyl)-3-(2-methylpropanimidoyl)-1H-pyridin-2-one
SMILES[H]/N=C(/c1c(C(O)O)cc(C2CC2)[nH]c1=O)C(C)C
InChIInChI=1S/C13H18N2O3/c1-6(2)11(14)10-8(13(17)18)5-9(7-3-4-7)15-12(10)16/h5-7,13-14,17-18H,3-4H2,1-2H3,(H,15,16)/b14-11+
InChIKeyZOJUYFPQALFCNT-SDNWHVSQSA-N
XLogP1.26
TPSA97.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-4-(dihydroxymethyl)-3-(2-methylpropanimidoyl)-1H-pyridin-2-one?
The IUPAC name of 6-cyclopropyl-4-(dihydroxymethyl)-3-(2-methylpropanimidoyl)-1H-pyridin-2-one (CID 137203513) is 6-cyclopropyl-4-(dihydroxymethyl)-3-(2-methylpropanimidoyl)-1H-pyridin-2-one.
What is the SMILES notation for 6-cyclopropyl-4-(dihydroxymethyl)-3-(2-methylpropanimidoyl)-1H-pyridin-2-one?
The canonical SMILES for 6-cyclopropyl-4-(dihydroxymethyl)-3-(2-methylpropanimidoyl)-1H-pyridin-2-one is [H]/N=C(/c1c(C(O)O)cc(C2CC2)[nH]c1=O)C(C)C.
What is the InChIKey of 6-cyclopropyl-4-(dihydroxymethyl)-3-(2-methylpropanimidoyl)-1H-pyridin-2-one?
The InChIKey is ZOJUYFPQALFCNT-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-6(2)11(14)10-8(13(17)18)5-9(7-3-4-7)15-12(10)16/h5-7,13-14,17-18H,3-4H2,1-2H3,(H,15,16)/b14-11+.
What are the key properties of 6-cyclopropyl-4-(dihydroxymethyl)-3-(2-methylpropanimidoyl)-1H-pyridin-2-one?
6-cyclopropyl-4-(dihydroxymethyl)-3-(2-methylpropanimidoyl)-1H-pyridin-2-one has a molecular weight of 250.30 g/mol, XLogP of 1.26, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-4-(dihydroxymethyl)-3-(2-methylpropanimidoyl)-1H-pyridin-2-one is sourced from PubChem (CID 137203513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).