4-methoxy-1-prop-2-enyl-2,3-dihydropyridin-1-ium

C9H14NO+ — CID 19849678

IUPAC4-methoxy-1-prop-2-enyl-2,3-dihydropyridin-1-ium
SMILESC=CC[N+]1=CC=C(OC)CC1
InChIInChI=1S/C9H14NO/c1-3-6-10-7-4-9(11-2)5-8-10/h3-4,7H,1,5-6,8H2,2H3/q+1
InChIKeyDCVWAALTAKPYGK-UHFFFAOYSA-N
MW152.22 g/mol
LogP1.19
Rot. Bonds3

About 4-methoxy-1-prop-2-enyl-2,3-dihydropyridin-1-ium

4-methoxy-1-prop-2-enyl-2,3-dihydropyridin-1-ium (PubChem CID 19849678) has the molecular formula C9H14NO+ and a molecular weight of 152.22 g/mol. Its IUPAC name is 4-methoxy-1-prop-2-enyl-2,3-dihydropyridin-1-ium.

Molecular Properties

Compound Name4-methoxy-1-prop-2-enyl-2,3-dihydropyridin-1-ium
PubChem CID19849678
Molecular FormulaC9H14NO+
Molecular Weight152.22 g/mol
Exact Mass152.11
IUPAC Name4-methoxy-1-prop-2-enyl-2,3-dihydropyridin-1-ium
SMILESC=CC[N+]1=CC=C(OC)CC1
InChIInChI=1S/C9H14NO/c1-3-6-10-7-4-9(11-2)5-8-10/h3-4,7H,1,5-6,8H2,2H3/q+1
InChIKeyDCVWAALTAKPYGK-UHFFFAOYSA-N
XLogP1.19
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-prop-2-enyl-2,3-dihydropyridin-1-ium?
The IUPAC name of 4-methoxy-1-prop-2-enyl-2,3-dihydropyridin-1-ium (CID 19849678) is 4-methoxy-1-prop-2-enyl-2,3-dihydropyridin-1-ium.
What is the SMILES notation for 4-methoxy-1-prop-2-enyl-2,3-dihydropyridin-1-ium?
The canonical SMILES for 4-methoxy-1-prop-2-enyl-2,3-dihydropyridin-1-ium is C=CC[N+]1=CC=C(OC)CC1.
What is the InChIKey of 4-methoxy-1-prop-2-enyl-2,3-dihydropyridin-1-ium?
The InChIKey is DCVWAALTAKPYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14NO/c1-3-6-10-7-4-9(11-2)5-8-10/h3-4,7H,1,5-6,8H2,2H3/q+1.
What are the key properties of 4-methoxy-1-prop-2-enyl-2,3-dihydropyridin-1-ium?
4-methoxy-1-prop-2-enyl-2,3-dihydropyridin-1-ium has a molecular weight of 152.22 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-prop-2-enyl-2,3-dihydropyridin-1-ium is sourced from PubChem (CID 19849678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).