4-methoxy-N,3-dimethylbut-3-enenitrilium

C7H12NO+ — CID 123953721

IUPAC4-methoxy-N,3-dimethylbut-3-enenitrilium
SMILESC[N+]#CCC(C)=COC
InChIInChI=1S/C7H12NO/c1-7(6-9-3)4-5-8-2/h6H,4H2,1-3H3/q+1
InChIKeyYWVDLEGZRRCRFE-UHFFFAOYSA-N
MW126.18 g/mol
LogP1.89
Rot. Bonds2

About 4-methoxy-N,3-dimethylbut-3-enenitrilium

4-methoxy-N,3-dimethylbut-3-enenitrilium (PubChem CID 123953721) has the molecular formula C7H12NO+ and a molecular weight of 126.18 g/mol. Its IUPAC name is 4-methoxy-N,3-dimethylbut-3-enenitrilium.

Molecular Properties

Compound Name4-methoxy-N,3-dimethylbut-3-enenitrilium
PubChem CID123953721
Molecular FormulaC7H12NO+
Molecular Weight126.18 g/mol
Exact Mass126.09
IUPAC Name4-methoxy-N,3-dimethylbut-3-enenitrilium
SMILESC[N+]#CCC(C)=COC
InChIInChI=1S/C7H12NO/c1-7(6-9-3)4-5-8-2/h6H,4H2,1-3H3/q+1
InChIKeyYWVDLEGZRRCRFE-UHFFFAOYSA-N
XLogP1.89
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.18
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-methoxy-2-methylbut-1-ene
CID 3033475
(Z)-3-methoxy-2-methylprop-2-en-1-amine
CID 171800320
1-methoxy-2-methylprop-1-ene
CID 551188
(Z)-N,N-diethyl-1-methoxyprop-1-en-2-amine
CID 10866453
1-methoxy-2-methylprop-1-ene;hydrofluoride
CID 174504436
N-(1-methoxyprop-1-en-2-yl)propan-2-imine
CID 91052997
(E)-1-methoxyprop-1-en-2-amine
CID 143063375
[(E)-1-methoxyprop-1-en-2-yl]cyclopropane
CID 3032918
ethane;(Z)-1-methoxyprop-1-en-2-amine
CID 143631122
1-tert-butyl-4-(3-methoxy-2-methylprop-2-enyl)benzene
CID 67159636
1-ethoxy-2-methylprop-1-ene;1-methoxy-2-methylprop-1-ene
CID 87702218
2-[1-[(Z)-1-methoxyprop-1-en-2-yl]oxyethoxy]butan-1-ol
CID 129286622

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N,3-dimethylbut-3-enenitrilium?
The IUPAC name of 4-methoxy-N,3-dimethylbut-3-enenitrilium (CID 123953721) is 4-methoxy-N,3-dimethylbut-3-enenitrilium.
What is the SMILES notation for 4-methoxy-N,3-dimethylbut-3-enenitrilium?
The canonical SMILES for 4-methoxy-N,3-dimethylbut-3-enenitrilium is C[N+]#CCC(C)=COC.
What is the InChIKey of 4-methoxy-N,3-dimethylbut-3-enenitrilium?
The InChIKey is YWVDLEGZRRCRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12NO/c1-7(6-9-3)4-5-8-2/h6H,4H2,1-3H3/q+1.
What are the key properties of 4-methoxy-N,3-dimethylbut-3-enenitrilium?
4-methoxy-N,3-dimethylbut-3-enenitrilium has a molecular weight of 126.18 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N,3-dimethylbut-3-enenitrilium is sourced from PubChem (CID 123953721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).