2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate

C14H14N2O2 — CID 4079000

IUPAC2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate
SMILESC[NH+]1CCc2nc3ccccc3c(C(=O)[O-])c2C1
InChIInChI=1S/C14H14N2O2/c1-16-7-6-12-10(8-16)13(14(17)18)9-4-2-3-5-11(9)15-12/h2-5H,6-8H2,1H3,(H,17,18)
InChIKeyYJLLXEJOXOYNGU-UHFFFAOYSA-N
MW242.28 g/mol
LogP-0.83
Rot. Bonds1

About 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate

2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate (PubChem CID 4079000) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate.

Molecular Properties

Compound Name2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate
PubChem CID4079000
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate
SMILESC[NH+]1CCc2nc3ccccc3c(C(=O)[O-])c2C1
InChIInChI=1S/C14H14N2O2/c1-16-7-6-12-10(8-16)13(14(17)18)9-4-2-3-5-11(9)15-12/h2-5H,6-8H2,1H3,(H,17,18)
InChIKeyYJLLXEJOXOYNGU-UHFFFAOYSA-N
XLogP-0.83
TPSA57.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,8-dimethyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 30079032
(4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 8864346
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 2387343
3-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 4992007
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 2420189
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 2424753
(4E)-4-[(4-ethylphenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 8864646
(4E)-4-[(2,3-dichlorophenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 8864465
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 7428283
1,2,3,4-tetrahydroacridine-9-carboxylic acid;hydrate
CID 16667447
2-ethyl-N-(4-fluorophenyl)-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxamide
CID 2096456
(2R,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7062766

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
The IUPAC name of 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate (CID 4079000) is 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate.
What is the SMILES notation for 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
The canonical SMILES for 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate is C[NH+]1CCc2nc3ccccc3c(C(=O)[O-])c2C1.
What is the InChIKey of 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
The InChIKey is YJLLXEJOXOYNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-16-7-6-12-10(8-16)13(14(17)18)9-4-2-3-5-11(9)15-12/h2-5H,6-8H2,1H3,(H,17,18).
What are the key properties of 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate has a molecular weight of 242.28 g/mol, XLogP of -0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate is sourced from PubChem (CID 4079000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).