4-[(Z)-3-chloro-3-(4-methylphenyl)prop-2-enylidene]morpholin-4-ium

C14H17ClNO+ — CID 6001935

IUPAC4-[(Z)-3-chloro-3-(4-methylphenyl)prop-2-enylidene]morpholin-4-ium
SMILESCc1ccc(/C(Cl)=C/C=[N+]2CCOCC2)cc1
InChIInChI=1S/C14H17ClNO/c1-12-2-4-13(5-3-12)14(15)6-7-16-8-10-17-11-9-16/h2-7H,8-11H2,1H3/q+1/b14-6-
InChIKeyOZHGOMGFGLPNMC-NSIKDUERSA-N
MW250.75 g/mol
LogP2.69
Rot. Bonds2

About 4-[(Z)-3-chloro-3-(4-methylphenyl)prop-2-enylidene]morpholin-4-ium

4-[(Z)-3-chloro-3-(4-methylphenyl)prop-2-enylidene]morpholin-4-ium (PubChem CID 6001935) has the molecular formula C14H17ClNO+ and a molecular weight of 250.75 g/mol. Its IUPAC name is 4-[(Z)-3-chloro-3-(4-methylphenyl)prop-2-enylidene]morpholin-4-ium.

Molecular Properties

Compound Name4-[(Z)-3-chloro-3-(4-methylphenyl)prop-2-enylidene]morpholin-4-ium
PubChem CID6001935
Molecular FormulaC14H17ClNO+
Molecular Weight250.75 g/mol
Exact Mass250.10
IUPAC Name4-[(Z)-3-chloro-3-(4-methylphenyl)prop-2-enylidene]morpholin-4-ium
SMILESCc1ccc(/C(Cl)=C/C=[N+]2CCOCC2)cc1
InChIInChI=1S/C14H17ClNO/c1-12-2-4-13(5-3-12)14(15)6-7-16-8-10-17-11-9-16/h2-7H,8-11H2,1H3/q+1/b14-6-
InChIKeyOZHGOMGFGLPNMC-NSIKDUERSA-N
XLogP2.69
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.75
LogP ≤ 52.69
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

(E)-3-chloro-3-(4-methylphenyl)prop-2-enal
CID 11412730
[(E)-3-chloro-3-(4-methylphenyl)prop-2-enylidene]-dimethylazanium
CID 93012319
4-[(4-methylphenyl)-methylsulfanylmethylidene]morpholin-4-ium
CID 15581354
4-[(4-methylphenyl)-methylsulfanylmethylidene]morpholin-4-ium iodide
CID 15581353
ethyl (2Z,4Z)-2-(bromomethyl)-5-chloro-5-(4-methylphenyl)penta-2,4-dienoate
CID 53486604
1-[(1Z,4E)-1,5-dichloro-1,5-bis(4-methylphenyl)penta-1,4-dien-3-yl]-4-methylbenzene
CID 15526799
1-[(Z)-1-chloro-2-phenylethenyl]-4-methylbenzene
CID 15417412
(2E,4E)-5-chloro-2-cyano-5-(4-methylphenyl)penta-2,4-dienoic acid
CID 92858270
ethyl 3-chloro-3-(4-methylphenyl)prop-2-enoate
CID 86586401
oxane;1,4-xylene
CID 66995829
2-[2-chloro-2-(4-methylphenyl)ethenyl]-1,3-dithiane
CID 175257743
(4-methylphenyl)-morpholin-4-ylmethaneselone
CID 4294133

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-chloro-3-(4-methylphenyl)prop-2-enylidene]morpholin-4-ium?
The IUPAC name of 4-[(Z)-3-chloro-3-(4-methylphenyl)prop-2-enylidene]morpholin-4-ium (CID 6001935) is 4-[(Z)-3-chloro-3-(4-methylphenyl)prop-2-enylidene]morpholin-4-ium.
What is the SMILES notation for 4-[(Z)-3-chloro-3-(4-methylphenyl)prop-2-enylidene]morpholin-4-ium?
The canonical SMILES for 4-[(Z)-3-chloro-3-(4-methylphenyl)prop-2-enylidene]morpholin-4-ium is Cc1ccc(/C(Cl)=C/C=[N+]2CCOCC2)cc1.
What is the InChIKey of 4-[(Z)-3-chloro-3-(4-methylphenyl)prop-2-enylidene]morpholin-4-ium?
The InChIKey is OZHGOMGFGLPNMC-NSIKDUERSA-N. The full InChI is InChI=1S/C14H17ClNO/c1-12-2-4-13(5-3-12)14(15)6-7-16-8-10-17-11-9-16/h2-7H,8-11H2,1H3/q+1/b14-6-.
What are the key properties of 4-[(Z)-3-chloro-3-(4-methylphenyl)prop-2-enylidene]morpholin-4-ium?
4-[(Z)-3-chloro-3-(4-methylphenyl)prop-2-enylidene]morpholin-4-ium has a molecular weight of 250.75 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-chloro-3-(4-methylphenyl)prop-2-enylidene]morpholin-4-ium is sourced from PubChem (CID 6001935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).