(E)-3-(6-ethyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)prop-2-enoic acid

C13H16N2O3 — CID 82521693

IUPAC(E)-3-(6-ethyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)prop-2-enoic acid
SMILESCCN1CCc2[nH]c(=O)c(/C=C/C(=O)O)cc2C1
InChIInChI=1S/C13H16N2O3/c1-2-15-6-5-11-10(8-15)7-9(13(18)14-11)3-4-12(16)17/h3-4,7H,2,5-6,8H2,1H3,(H,14,18)(H,16,17)/b4-3+
InChIKeyIIQKVUGGESADBB-ONEGZZNKSA-N
MW248.28 g/mol
LogP0.85
Rot. Bonds3

About (E)-3-(6-ethyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)prop-2-enoic acid

(E)-3-(6-ethyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)prop-2-enoic acid (PubChem CID 82521693) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (E)-3-(6-ethyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-ethyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)prop-2-enoic acid
PubChem CID82521693
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(E)-3-(6-ethyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)prop-2-enoic acid
SMILESCCN1CCc2[nH]c(=O)c(/C=C/C(=O)O)cc2C1
InChIInChI=1S/C13H16N2O3/c1-2-15-6-5-11-10(8-15)7-9(13(18)14-11)3-4-12(16)17/h3-4,7H,2,5-6,8H2,1H3,(H,14,18)(H,16,17)/b4-3+
InChIKeyIIQKVUGGESADBB-ONEGZZNKSA-N
XLogP0.85
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-ethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one
CID 82521700
3-amino-7-ethyl-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one
CID 18943505
6-benzyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carboxylic acid
CID 15282143
(E)-3-(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid
CID 82522082
(E)-3-(2-ethyl-8-fluoro-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)prop-2-enoic acid
CID 82451534
6-ethyl-1-methyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-3-carbaldehyde
CID 82521685
5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 46318260
tert-butyl 3-bromo-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
CID 59756831
(E)-3-[1-ethyl-6-(4-methylphenyl)-2-oxo-3-pyridinyl]prop-2-enoic acid
CID 82520887
2-(5-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)acetic acid
CID 82401146
2-(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)acetic acid
CID 84786847
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-ethyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(6-ethyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)prop-2-enoic acid (CID 82521693) is (E)-3-(6-ethyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-ethyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6-ethyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)prop-2-enoic acid is CCN1CCc2[nH]c(=O)c(/C=C/C(=O)O)cc2C1.
What is the InChIKey of (E)-3-(6-ethyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)prop-2-enoic acid?
The InChIKey is IIQKVUGGESADBB-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-2-15-6-5-11-10(8-15)7-9(13(18)14-11)3-4-12(16)17/h3-4,7H,2,5-6,8H2,1H3,(H,14,18)(H,16,17)/b4-3+.
What are the key properties of (E)-3-(6-ethyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)prop-2-enoic acid?
(E)-3-(6-ethyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)prop-2-enoic acid has a molecular weight of 248.28 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-ethyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)prop-2-enoic acid is sourced from PubChem (CID 82521693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).