(E)-3-(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid

C13H16N2O3 — CID 82522082

IUPAC(E)-3-(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid
SMILESCN1CCc2c(cc(/C=C/C(=O)O)c(=O)n2C)C1
InChIInChI=1S/C13H16N2O3/c1-14-6-5-11-10(8-14)7-9(3-4-12(16)17)13(18)15(11)2/h3-4,7H,5-6,8H2,1-2H3,(H,16,17)/b4-3+
InChIKeyWGFZJLBXIWFLTI-ONEGZZNKSA-N
MW248.28 g/mol
LogP0.47
Rot. Bonds2

About (E)-3-(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid

(E)-3-(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid (PubChem CID 82522082) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (E)-3-(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid
PubChem CID82522082
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(E)-3-(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid
SMILESCN1CCc2c(cc(/C=C/C(=O)O)c(=O)n2C)C1
InChIInChI=1S/C13H16N2O3/c1-14-6-5-11-10(8-14)7-9(3-4-12(16)17)13(18)15(11)2/h3-4,7H,5-6,8H2,1-2H3,(H,16,17)/b4-3+
InChIKeyWGFZJLBXIWFLTI-ONEGZZNKSA-N
XLogP0.47
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-(6-methyl-2-oxo-1-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid
CID 82521986
2-(1,5-dimethyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-2-yl)acetic acid
CID 82395377
3-(ethylaminomethyl)-1,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
CID 82522108
(E)-3-(2-oxo-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)prop-2-enoic acid
CID 82523188
6-ethyl-1-methyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-3-carbaldehyde
CID 82521685
6-methyl-2-oxo-1-propyl-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylic acid
CID 82522043
3-acetyl-6-methyl-1-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-one
CID 82521987
(E)-3-(6-ethyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)prop-2-enoic acid
CID 82521693
3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)prop-2-enoic acid
CID 71964428
but-2-enedioic acid;1-methyl-4-methylidenepiperidine
CID 67948118
(E)-3-(2,4-dichlorophenyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
CID 70303376
3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid
CID 2736144

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid (CID 82522082) is (E)-3-(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid is CN1CCc2c(cc(/C=C/C(=O)O)c(=O)n2C)C1.
What is the InChIKey of (E)-3-(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid?
The InChIKey is WGFZJLBXIWFLTI-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-14-6-5-11-10(8-14)7-9(3-4-12(16)17)13(18)15(11)2/h3-4,7H,5-6,8H2,1-2H3,(H,16,17)/b4-3+.
What are the key properties of (E)-3-(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid?
(E)-3-(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid has a molecular weight of 248.28 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid is sourced from PubChem (CID 82522082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).