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

C18H14ClN3O4 — CID 54221493

IUPAC6-chloro-4-[(2,4-dinitrophenyl)methylidene]-1-ethylquinoline
SMILESCCN1C=CC(=Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2cc(Cl)ccc21
InChIInChI=1S/C18H14ClN3O4/c1-2-20-8-7-12(16-10-14(19)4-6-17(16)20)9-13-3-5-15(21(23)24)11-18(13)22(25)26/h3-11H,2H2,1H3
InChIKeyQCWZXHKDYIHFFX-UHFFFAOYSA-N
MW371.78 g/mol
LogP5.05
Rot. Bonds4

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

6-chloro-4-[(2,4-dinitrophenyl)methylidene]-1-ethylquinoline (PubChem CID 54221493) has the molecular formula C18H14ClN3O4 and a molecular weight of 371.78 g/mol. Its IUPAC name is 6-chloro-4-[(2,4-dinitrophenyl)methylidene]-1-ethylquinoline.

Molecular Properties

Compound Name6-chloro-4-[(2,4-dinitrophenyl)methylidene]-1-ethylquinoline
PubChem CID54221493
Molecular FormulaC18H14ClN3O4
Molecular Weight371.78 g/mol
Exact Mass371.07
IUPAC Name6-chloro-4-[(2,4-dinitrophenyl)methylidene]-1-ethylquinoline
SMILESCCN1C=CC(=Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2cc(Cl)ccc21
InChIInChI=1S/C18H14ClN3O4/c1-2-20-8-7-12(16-10-14(19)4-6-17(16)20)9-13-3-5-15(21(23)24)11-18(13)22(25)26/h3-11H,2H2,1H3
InChIKeyQCWZXHKDYIHFFX-UHFFFAOYSA-N
XLogP5.05
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.78
LogP ≤ 55.05
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

[(4Z)-4-[(2,4-dinitrophenyl)methylidene]-1-ethylquinolin-6-yl]-phenylmethanone
CID 88803082
2-[(2,4-dinitrophenyl)methylidene]-1,3-diethylimidazole
CID 154388068
(4Z)-4-[(2,6-dinitrophenyl)methylidene]-1-ethylquinoline
CID 21430950
4-chloro-2-[(E)-2-(2,4-dinitrophenyl)ethenyl]phenol
CID 6083825
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,4-dinitrobenzene
CID 6106908
(4E)-1-methyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]quinoline
CID 70616955
2,6-dichloro-4-[(E)-2-(2,4-dinitrophenyl)ethenyl]phenolate
CID 122232545
(4Z)-2-(2,4-dichlorophenyl)-4-[(2,4-dinitrophenyl)methylidene]-1,3-oxazol-5-one
CID 19669990
4-chloro-2-nitro-1-[(E)-prop-1-enyl]benzene
CID 57056957
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402
(2E)-2-[(2,4-dinitrophenyl)methylidene]-1H-pyridine
CID 101222114
1-(2-bromoethenyl)-2,4-dinitrobenzene
CID 73297332

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(2,4-dinitrophenyl)methylidene]-1-ethylquinoline?
The IUPAC name of 6-chloro-4-[(2,4-dinitrophenyl)methylidene]-1-ethylquinoline (CID 54221493) is 6-chloro-4-[(2,4-dinitrophenyl)methylidene]-1-ethylquinoline.
What is the SMILES notation for 6-chloro-4-[(2,4-dinitrophenyl)methylidene]-1-ethylquinoline?
The canonical SMILES for 6-chloro-4-[(2,4-dinitrophenyl)methylidene]-1-ethylquinoline is CCN1C=CC(=Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-4-[(2,4-dinitrophenyl)methylidene]-1-ethylquinoline?
The InChIKey is QCWZXHKDYIHFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O4/c1-2-20-8-7-12(16-10-14(19)4-6-17(16)20)9-13-3-5-15(21(23)24)11-18(13)22(25)26/h3-11H,2H2,1H3.
What are the key properties of 6-chloro-4-[(2,4-dinitrophenyl)methylidene]-1-ethylquinoline?
6-chloro-4-[(2,4-dinitrophenyl)methylidene]-1-ethylquinoline has a molecular weight of 371.78 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(2,4-dinitrophenyl)methylidene]-1-ethylquinoline is sourced from PubChem (CID 54221493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).