(4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate

C21H18N2O2 — CID 8864346

IUPAC(4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
SMILESC[NH+]1C/C(=C\c2ccccc2)c2nc3ccccc3c(C(=O)[O-])c2C1
InChIInChI=1S/C21H18N2O2/c1-23-12-15(11-14-7-3-2-4-8-14)20-17(13-23)19(21(24)25)16-9-5-6-10-18(16)22-20/h2-11H,12-13H2,1H3,(H,24,25)/b15-11+
InChIKeyDIWDQGNPFGCAFQ-RVDMUPIBSA-N
MW330.39 g/mol
LogP1.17
Rot. Bonds2

About (4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate

(4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate (PubChem CID 8864346) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is (4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate.

Molecular Properties

Compound Name(4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
PubChem CID8864346
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name(4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
SMILESC[NH+]1C/C(=C\c2ccccc2)c2nc3ccccc3c(C(=O)[O-])c2C1
InChIInChI=1S/C21H18N2O2/c1-23-12-15(11-14-7-3-2-4-8-14)20-17(13-23)19(21(24)25)16-9-5-6-10-18(16)22-20/h2-11H,12-13H2,1H3,(H,24,25)/b15-11+
InChIKeyDIWDQGNPFGCAFQ-RVDMUPIBSA-N
XLogP1.17
TPSA57.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate with MolForge

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Related Compounds

(4E)-4-[(4-ethylphenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 8864646
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 7428283
(4E)-4-[(2,3-dichlorophenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 8864465
(2R,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7062766
(4E)-4-[(4-methoxycarbonylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 7946332
(4E)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-ethyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 41093768
(4E)-2-ethyl-4-(quinoxalin-2-ylmethylidene)-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 9030839
2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 4079000
(4E)-4-[(4-methylsulfanylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 7946324
(3E)-3-[[4-(difluoromethoxy)phenyl]methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 7858628
(4E)-2-benzyl-4-[(2,3-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 25379206
(4E)-2-ethyl-4-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 39885599

Frequently Asked Questions

What is the IUPAC name of (4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
The IUPAC name of (4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate (CID 8864346) is (4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate.
What is the SMILES notation for (4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
The canonical SMILES for (4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate is C[NH+]1C/C(=C\c2ccccc2)c2nc3ccccc3c(C(=O)[O-])c2C1.
What is the InChIKey of (4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
The InChIKey is DIWDQGNPFGCAFQ-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-23-12-15(11-14-7-3-2-4-8-14)20-17(13-23)19(21(24)25)16-9-5-6-10-18(16)22-20/h2-11H,12-13H2,1H3,(H,24,25)/b15-11+.
What are the key properties of (4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
(4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate has a molecular weight of 330.39 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate is sourced from PubChem (CID 8864346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).