(4Z)-4-[(2,6-dinitrophenyl)methylidene]-1-ethylquinoline

C18H15N3O4 — CID 21430950

IUPAC(4Z)-4-[(2,6-dinitrophenyl)methylidene]-1-ethylquinoline
SMILESCCN1C=C/C(=C/c2c([N+](=O)[O-])cccc2[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C18H15N3O4/c1-2-19-11-10-13(14-6-3-4-7-16(14)19)12-15-17(20(22)23)8-5-9-18(15)21(24)25/h3-12H,2H2,1H3/b13-12-
InChIKeyKTDDELREYLBNFG-SEYXRHQNSA-N
MW337.34 g/mol
LogP4.40
Rot. Bonds4

About (4Z)-4-[(2,6-dinitrophenyl)methylidene]-1-ethylquinoline

(4Z)-4-[(2,6-dinitrophenyl)methylidene]-1-ethylquinoline (PubChem CID 21430950) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is (4Z)-4-[(2,6-dinitrophenyl)methylidene]-1-ethylquinoline.

Molecular Properties

Compound Name(4Z)-4-[(2,6-dinitrophenyl)methylidene]-1-ethylquinoline
PubChem CID21430950
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name(4Z)-4-[(2,6-dinitrophenyl)methylidene]-1-ethylquinoline
SMILESCCN1C=C/C(=C/c2c([N+](=O)[O-])cccc2[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C18H15N3O4/c1-2-19-11-10-13(14-6-3-4-7-16(14)19)12-15-17(20(22)23)8-5-9-18(15)21(24)25/h3-12H,2H2,1H3/b13-12-
InChIKeyKTDDELREYLBNFG-SEYXRHQNSA-N
XLogP4.40
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 58082024
[(4Z)-4-[(2,4-dinitrophenyl)methylidene]-1-ethylquinolin-6-yl]-phenylmethanone
CID 88803082
6-chloro-4-[(2,4-dinitrophenyl)methylidene]-1-ethylquinoline
CID 54221493
(4E)-4-(2,2-dimethylbut-3-enylidene)-1-ethylquinoline
CID 173492579
1-ethyl-4-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline
CID 53422459
(4E)-1-methyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]quinoline
CID 70616955
2-ethenyl-3-nitrophenol
CID 10583166
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
1-ethyl-5-(2-nitrophenyl)-1,2,4-triazole
CID 22493427
but-1-ene;1-fluoro-2-nitrobenzene
CID 143489277
(E)-2-(2-fluoro-6-nitrophenyl)-N,N-dimethylethenamine
CID 23248110
2-(2-ethyl-6-nitrophenyl)-N,N-dimethylethenamine
CID 140784257

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2,6-dinitrophenyl)methylidene]-1-ethylquinoline?
The IUPAC name of (4Z)-4-[(2,6-dinitrophenyl)methylidene]-1-ethylquinoline (CID 21430950) is (4Z)-4-[(2,6-dinitrophenyl)methylidene]-1-ethylquinoline.
What is the SMILES notation for (4Z)-4-[(2,6-dinitrophenyl)methylidene]-1-ethylquinoline?
The canonical SMILES for (4Z)-4-[(2,6-dinitrophenyl)methylidene]-1-ethylquinoline is CCN1C=C/C(=C/c2c([N+](=O)[O-])cccc2[N+](=O)[O-])c2ccccc21.
What is the InChIKey of (4Z)-4-[(2,6-dinitrophenyl)methylidene]-1-ethylquinoline?
The InChIKey is KTDDELREYLBNFG-SEYXRHQNSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-2-19-11-10-13(14-6-3-4-7-16(14)19)12-15-17(20(22)23)8-5-9-18(15)21(24)25/h3-12H,2H2,1H3/b13-12-.
What are the key properties of (4Z)-4-[(2,6-dinitrophenyl)methylidene]-1-ethylquinoline?
(4Z)-4-[(2,6-dinitrophenyl)methylidene]-1-ethylquinoline has a molecular weight of 337.34 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2,6-dinitrophenyl)methylidene]-1-ethylquinoline is sourced from PubChem (CID 21430950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).