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

C21H16Cl2N2O2 — CID 8864465

IUPAC(4E)-4-[(2,3-dichlorophenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
SMILESC[NH+]1C/C(=C\c2cccc(Cl)c2Cl)c2nc3ccccc3c(C(=O)[O-])c2C1
InChIInChI=1S/C21H16Cl2N2O2/c1-25-10-13(9-12-5-4-7-16(22)19(12)23)20-15(11-25)18(21(26)27)14-6-2-3-8-17(14)24-20/h2-9H,10-11H2,1H3,(H,26,27)/b13-9+
InChIKeyUYHHOWPECFBUCH-UKTHLTGXSA-N
MW399.28 g/mol
LogP2.47
Rot. Bonds2

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

(4E)-4-[(2,3-dichlorophenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate (PubChem CID 8864465) has the molecular formula C21H16Cl2N2O2 and a molecular weight of 399.28 g/mol. Its IUPAC name is (4E)-4-[(2,3-dichlorophenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate.

Molecular Properties

Compound Name(4E)-4-[(2,3-dichlorophenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
PubChem CID8864465
Molecular FormulaC21H16Cl2N2O2
Molecular Weight399.28 g/mol
Exact Mass398.06
IUPAC Name(4E)-4-[(2,3-dichlorophenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
SMILESC[NH+]1C/C(=C\c2cccc(Cl)c2Cl)c2nc3ccccc3c(C(=O)[O-])c2C1
InChIInChI=1S/C21H16Cl2N2O2/c1-25-10-13(9-12-5-4-7-16(22)19(12)23)20-15(11-25)18(21(26)27)14-6-2-3-8-17(14)24-20/h2-9H,10-11H2,1H3,(H,26,27)/b13-9+
InChIKeyUYHHOWPECFBUCH-UKTHLTGXSA-N
XLogP2.47
TPSA57.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 8864346
(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-[(2,6-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 7946327
(4E)-2-benzyl-4-[(2,3-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 25379206
3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
CID 3665760
(4E)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-ethyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 41093768
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-[(2,3-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 3876698
(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
cyanomethyl 4-[(2,3-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 4008249
(4E)-4-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylidene]-2-ethyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 40742273

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,3-dichlorophenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
The IUPAC name of (4E)-4-[(2,3-dichlorophenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate (CID 8864465) is (4E)-4-[(2,3-dichlorophenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate.
What is the SMILES notation for (4E)-4-[(2,3-dichlorophenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
The canonical SMILES for (4E)-4-[(2,3-dichlorophenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate is C[NH+]1C/C(=C\c2cccc(Cl)c2Cl)c2nc3ccccc3c(C(=O)[O-])c2C1.
What is the InChIKey of (4E)-4-[(2,3-dichlorophenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
The InChIKey is UYHHOWPECFBUCH-UKTHLTGXSA-N. The full InChI is InChI=1S/C21H16Cl2N2O2/c1-25-10-13(9-12-5-4-7-16(22)19(12)23)20-15(11-25)18(21(26)27)14-6-2-3-8-17(14)24-20/h2-9H,10-11H2,1H3,(H,26,27)/b13-9+.
What are the key properties of (4E)-4-[(2,3-dichlorophenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
(4E)-4-[(2,3-dichlorophenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate has a molecular weight of 399.28 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,3-dichlorophenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate is sourced from PubChem (CID 8864465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).