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

C13H14N2O4 — CID 68913813

IUPAC3-(5-hydroxy-6,6-dimethyl-7-oxo-5,8-dihydro-1,8-naphthyridin-3-yl)prop-2-enoic acid
SMILESCC1(C)C(=O)Nc2ncc(C=CC(=O)O)cc2C1O
InChIInChI=1S/C13H14N2O4/c1-13(2)10(18)8-5-7(3-4-9(16)17)6-14-11(8)15-12(13)19/h3-6,10,18H,1-2H3,(H,16,17)(H,14,15,19)
InChIKeyJORNXBOAOPARFA-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.19
Rot. Bonds2

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

3-(5-hydroxy-6,6-dimethyl-7-oxo-5,8-dihydro-1,8-naphthyridin-3-yl)prop-2-enoic acid (PubChem CID 68913813) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 3-(5-hydroxy-6,6-dimethyl-7-oxo-5,8-dihydro-1,8-naphthyridin-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(5-hydroxy-6,6-dimethyl-7-oxo-5,8-dihydro-1,8-naphthyridin-3-yl)prop-2-enoic acid
PubChem CID68913813
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name3-(5-hydroxy-6,6-dimethyl-7-oxo-5,8-dihydro-1,8-naphthyridin-3-yl)prop-2-enoic acid
SMILESCC1(C)C(=O)Nc2ncc(C=CC(=O)O)cc2C1O
InChIInChI=1S/C13H14N2O4/c1-13(2)10(18)8-5-7(3-4-9(16)17)6-14-11(8)15-12(13)19/h3-6,10,18H,1-2H3,(H,16,17)(H,14,15,19)
InChIKeyJORNXBOAOPARFA-UHFFFAOYSA-N
XLogP1.19
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,3-dimethyl-2-oxo-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoic acid
CID 123602637
3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid
CID 66966697
3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid
CID 67154713
(E)-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-oxane]-3-yl)prop-2-enoic acid
CID 118087115
3-(2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)prop-2-enoic acid;hydrochloride
CID 66967731
3-(5-amino-6-fluoro-3-pyridinyl)prop-2-enoic acid
CID 169460285
3-[1'-(cyclopentanecarbonyl)-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl]prop-2-enoic acid
CID 123568925
(Z)-3-(5-fluoro-3-pyridinyl)prop-2-enoic acid
CID 97054332
(E)-3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;methyl 6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate
CID 159439532
3-(13-acetyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoic acid
CID 123625625
(E)-3-(5-methyl-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enoic acid
CID 59332871
(E)-3-spiro[1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-ylprop-2-enoic acid;hydrochloride
CID 162308233

Frequently Asked Questions

What is the IUPAC name of 3-(5-hydroxy-6,6-dimethyl-7-oxo-5,8-dihydro-1,8-naphthyridin-3-yl)prop-2-enoic acid?
The IUPAC name of 3-(5-hydroxy-6,6-dimethyl-7-oxo-5,8-dihydro-1,8-naphthyridin-3-yl)prop-2-enoic acid (CID 68913813) is 3-(5-hydroxy-6,6-dimethyl-7-oxo-5,8-dihydro-1,8-naphthyridin-3-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(5-hydroxy-6,6-dimethyl-7-oxo-5,8-dihydro-1,8-naphthyridin-3-yl)prop-2-enoic acid?
The canonical SMILES for 3-(5-hydroxy-6,6-dimethyl-7-oxo-5,8-dihydro-1,8-naphthyridin-3-yl)prop-2-enoic acid is CC1(C)C(=O)Nc2ncc(C=CC(=O)O)cc2C1O.
What is the InChIKey of 3-(5-hydroxy-6,6-dimethyl-7-oxo-5,8-dihydro-1,8-naphthyridin-3-yl)prop-2-enoic acid?
The InChIKey is JORNXBOAOPARFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-13(2)10(18)8-5-7(3-4-9(16)17)6-14-11(8)15-12(13)19/h3-6,10,18H,1-2H3,(H,16,17)(H,14,15,19).
What are the key properties of 3-(5-hydroxy-6,6-dimethyl-7-oxo-5,8-dihydro-1,8-naphthyridin-3-yl)prop-2-enoic acid?
3-(5-hydroxy-6,6-dimethyl-7-oxo-5,8-dihydro-1,8-naphthyridin-3-yl)prop-2-enoic acid has a molecular weight of 262.26 g/mol, XLogP of 1.19, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hydroxy-6,6-dimethyl-7-oxo-5,8-dihydro-1,8-naphthyridin-3-yl)prop-2-enoic acid is sourced from PubChem (CID 68913813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).