ethane;4-ethynyl-2,5-dimethyl-2,7-naphthyridin-3-one

C14H16N2O — CID 167521297

IUPACethane;4-ethynyl-2,5-dimethyl-2,7-naphthyridin-3-one
SMILESC#Cc1c(=O)n(C)cc2cncc(C)c12.CC
InChIInChI=1S/C12H10N2O.C2H6/c1-4-10-11-8(2)5-13-6-9(11)7-14(3)12(10)15;1-2/h1,5-7H,2-3H3;1-2H3
InChIKeyOOXRGIAEXQUNIX-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.25
Rot. Bonds

About ethane;4-ethynyl-2,5-dimethyl-2,7-naphthyridin-3-one

ethane;4-ethynyl-2,5-dimethyl-2,7-naphthyridin-3-one (PubChem CID 167521297) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is ethane;4-ethynyl-2,5-dimethyl-2,7-naphthyridin-3-one.

Molecular Properties

Compound Nameethane;4-ethynyl-2,5-dimethyl-2,7-naphthyridin-3-one
PubChem CID167521297
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Nameethane;4-ethynyl-2,5-dimethyl-2,7-naphthyridin-3-one
SMILESC#Cc1c(=O)n(C)cc2cncc(C)c12.CC
InChIInChI=1S/C12H10N2O.C2H6/c1-4-10-11-8(2)5-13-6-9(11)7-14(3)12(10)15;1-2/h1,5-7H,2-3H3;1-2H3
InChIKeyOOXRGIAEXQUNIX-UHFFFAOYSA-N
XLogP2.25
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;4-ethynyl-2,5-dimethyl-2,7-naphthyridin-3-one?
The IUPAC name of ethane;4-ethynyl-2,5-dimethyl-2,7-naphthyridin-3-one (CID 167521297) is ethane;4-ethynyl-2,5-dimethyl-2,7-naphthyridin-3-one.
What is the SMILES notation for ethane;4-ethynyl-2,5-dimethyl-2,7-naphthyridin-3-one?
The canonical SMILES for ethane;4-ethynyl-2,5-dimethyl-2,7-naphthyridin-3-one is C#Cc1c(=O)n(C)cc2cncc(C)c12.CC.
What is the InChIKey of ethane;4-ethynyl-2,5-dimethyl-2,7-naphthyridin-3-one?
The InChIKey is OOXRGIAEXQUNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O.C2H6/c1-4-10-11-8(2)5-13-6-9(11)7-14(3)12(10)15;1-2/h1,5-7H,2-3H3;1-2H3.
What are the key properties of ethane;4-ethynyl-2,5-dimethyl-2,7-naphthyridin-3-one?
ethane;4-ethynyl-2,5-dimethyl-2,7-naphthyridin-3-one has a molecular weight of 228.29 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-ethynyl-2,5-dimethyl-2,7-naphthyridin-3-one is sourced from PubChem (CID 167521297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).