(3Z)-3-benzylidene-5-methyl-1-oxido-2-phenyl-4,5-dihydroazepin-1-ium

C20H19NO — CID 134845912

IUPAC(3Z)-3-benzylidene-5-methyl-1-oxido-2-phenyl-4,5-dihydroazepin-1-ium
SMILESCC1C=C[N+]([O-])=C(c2ccccc2)/C(=C\c2ccccc2)C1
InChIInChI=1S/C20H19NO/c1-16-12-13-21(22)20(18-10-6-3-7-11-18)19(14-16)15-17-8-4-2-5-9-17/h2-13,15-16H,14H2,1H3/b19-15-
InChIKeyJXGRUJAOBUPBCW-CYVLTUHYSA-N
MW289.38 g/mol
LogP4.62
Rot. Bonds2

About (3Z)-3-benzylidene-5-methyl-1-oxido-2-phenyl-4,5-dihydroazepin-1-ium

(3Z)-3-benzylidene-5-methyl-1-oxido-2-phenyl-4,5-dihydroazepin-1-ium (PubChem CID 134845912) has the molecular formula C20H19NO and a molecular weight of 289.38 g/mol. Its IUPAC name is (3Z)-3-benzylidene-5-methyl-1-oxido-2-phenyl-4,5-dihydroazepin-1-ium.

Molecular Properties

Compound Name(3Z)-3-benzylidene-5-methyl-1-oxido-2-phenyl-4,5-dihydroazepin-1-ium
PubChem CID134845912
Molecular FormulaC20H19NO
Molecular Weight289.38 g/mol
Exact Mass289.15
IUPAC Name(3Z)-3-benzylidene-5-methyl-1-oxido-2-phenyl-4,5-dihydroazepin-1-ium
SMILESCC1C=C[N+]([O-])=C(c2ccccc2)/C(=C\c2ccccc2)C1
InChIInChI=1S/C20H19NO/c1-16-12-13-21(22)20(18-10-6-3-7-11-18)19(14-16)15-17-8-4-2-5-9-17/h2-13,15-16H,14H2,1H3/b19-15-
InChIKeyJXGRUJAOBUPBCW-CYVLTUHYSA-N
XLogP4.62
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2E,3R,5Z)-2,5-dibenzylidene-3-methylcyclopentan-1-one
CID 92523827
(4Z)-4-benzylidene-1-butyl-5-phenyl-2,3-dihydropyrrol-1-ium
CID 135006915
(3E,7E)-3,7-dibenzylidenebicyclo[3.3.1]nonane-2,6-dione
CID 15315265
(1S,3E,5R)-3-benzylidene-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 139204729
3-methyl-4-oxido-5-phenyl-2,3-dihydro-1,4-oxazin-4-ium-6-one
CID 15372192
(4Z)-4-benzylidene-3-methyl-2-phenylcyclopent-2-en-1-one
CID 177476257
(2E)-2-benzylidene-3-methylidene-4-phenyl-1,3a-dihydropentalene
CID 58673225
(3Z)-3-benzylidene-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 177418020
3-benzylidene-4-methyloxolane
CID 11725420
(4Z)-4-benzylidene-5-phenyl-2,3-dihydropyrrole
CID 71485632
(3E)-2,2-dimethyl-3-[(4-phenylphenyl)methylidene]cyclobutan-1-ol
CID 46919184
(3R)-5-(4-methylphenyl)-1-oxido-3-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrrol-1-ium
CID 177385441

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-benzylidene-5-methyl-1-oxido-2-phenyl-4,5-dihydroazepin-1-ium?
The IUPAC name of (3Z)-3-benzylidene-5-methyl-1-oxido-2-phenyl-4,5-dihydroazepin-1-ium (CID 134845912) is (3Z)-3-benzylidene-5-methyl-1-oxido-2-phenyl-4,5-dihydroazepin-1-ium.
What is the SMILES notation for (3Z)-3-benzylidene-5-methyl-1-oxido-2-phenyl-4,5-dihydroazepin-1-ium?
The canonical SMILES for (3Z)-3-benzylidene-5-methyl-1-oxido-2-phenyl-4,5-dihydroazepin-1-ium is CC1C=C[N+]([O-])=C(c2ccccc2)/C(=C\c2ccccc2)C1.
What is the InChIKey of (3Z)-3-benzylidene-5-methyl-1-oxido-2-phenyl-4,5-dihydroazepin-1-ium?
The InChIKey is JXGRUJAOBUPBCW-CYVLTUHYSA-N. The full InChI is InChI=1S/C20H19NO/c1-16-12-13-21(22)20(18-10-6-3-7-11-18)19(14-16)15-17-8-4-2-5-9-17/h2-13,15-16H,14H2,1H3/b19-15-.
What are the key properties of (3Z)-3-benzylidene-5-methyl-1-oxido-2-phenyl-4,5-dihydroazepin-1-ium?
(3Z)-3-benzylidene-5-methyl-1-oxido-2-phenyl-4,5-dihydroazepin-1-ium has a molecular weight of 289.38 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-benzylidene-5-methyl-1-oxido-2-phenyl-4,5-dihydroazepin-1-ium is sourced from PubChem (CID 134845912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).