3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)but-2-enoic acid;hydrochloride

C12H13ClN2O3 — CID 66905049

IUPAC3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)but-2-enoic acid;hydrochloride
SMILESCC(=CC(=O)O)c1cnc2c(c1)CCC(=O)N2.Cl
InChIInChI=1S/C12H12N2O3.ClH/c1-7(4-11(16)17)9-5-8-2-3-10(15)14-12(8)13-6-9;/h4-6H,2-3H2,1H3,(H,16,17)(H,13,14,15);1H
InChIKeyQLWQZGWWPWBAOF-UHFFFAOYSA-N
MW268.70 g/mol
LogP1.88
Rot. Bonds2

About 3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)but-2-enoic acid;hydrochloride

3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)but-2-enoic acid;hydrochloride (PubChem CID 66905049) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)but-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)but-2-enoic acid;hydrochloride
PubChem CID66905049
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)but-2-enoic acid;hydrochloride
SMILESCC(=CC(=O)O)c1cnc2c(c1)CCC(=O)N2.Cl
InChIInChI=1S/C12H12N2O3.ClH/c1-7(4-11(16)17)9-5-8-2-3-10(15)14-12(8)13-6-9;/h4-6H,2-3H2,1H3,(H,16,17)(H,13,14,15);1H
InChIKeyQLWQZGWWPWBAOF-UHFFFAOYSA-N
XLogP1.88
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 51.88
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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Frequently Asked Questions

What is the IUPAC name of 3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)but-2-enoic acid;hydrochloride?
The IUPAC name of 3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)but-2-enoic acid;hydrochloride (CID 66905049) is 3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)but-2-enoic acid;hydrochloride.
What is the SMILES notation for 3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)but-2-enoic acid;hydrochloride?
The canonical SMILES for 3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)but-2-enoic acid;hydrochloride is CC(=CC(=O)O)c1cnc2c(c1)CCC(=O)N2.Cl.
What is the InChIKey of 3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)but-2-enoic acid;hydrochloride?
The InChIKey is QLWQZGWWPWBAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3.ClH/c1-7(4-11(16)17)9-5-8-2-3-10(15)14-12(8)13-6-9;/h4-6H,2-3H2,1H3,(H,16,17)(H,13,14,15);1H.
What are the key properties of 3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)but-2-enoic acid;hydrochloride?
3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)but-2-enoic acid;hydrochloride has a molecular weight of 268.70 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)but-2-enoic acid;hydrochloride is sourced from PubChem (CID 66905049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).