ethyl 1-methyl-1-prop-2-enyl-3,6-dihydro-2H-pyridin-1-ium-4-carboxylate bromide

C12H20BrNO2 — CID 10708597

IUPACethyl 1-methyl-1-prop-2-enyl-3,6-dihydro-2H-pyridin-1-ium-4-carboxylate bromide
SMILESC=CC[N+]1(C)CC=C(C(=O)OCC)CC1.[Br-]
InChIInChI=1S/C12H20NO2.BrH/c1-4-8-13(3)9-6-11(7-10-13)12(14)15-5-2;/h4,6H,1,5,7-10H2,2-3H3;1H/q+1;/p-1
InChIKeyUVZVICGYUSVKCA-UHFFFAOYSA-M
MW290.20 g/mol
LogP-1.48
Rot. Bonds4

About ethyl 1-methyl-1-prop-2-enyl-3,6-dihydro-2H-pyridin-1-ium-4-carboxylate bromide

ethyl 1-methyl-1-prop-2-enyl-3,6-dihydro-2H-pyridin-1-ium-4-carboxylate bromide (PubChem CID 10708597) has the molecular formula C12H20BrNO2 and a molecular weight of 290.20 g/mol. Its IUPAC name is ethyl 1-methyl-1-prop-2-enyl-3,6-dihydro-2H-pyridin-1-ium-4-carboxylate bromide.

Molecular Properties

Compound Nameethyl 1-methyl-1-prop-2-enyl-3,6-dihydro-2H-pyridin-1-ium-4-carboxylate bromide
PubChem CID10708597
Molecular FormulaC12H20BrNO2
Molecular Weight290.20 g/mol
Exact Mass289.07
IUPAC Nameethyl 1-methyl-1-prop-2-enyl-3,6-dihydro-2H-pyridin-1-ium-4-carboxylate bromide
SMILESC=CC[N+]1(C)CC=C(C(=O)OCC)CC1.[Br-]
InChIInChI=1S/C12H20NO2.BrH/c1-4-8-13(3)9-6-11(7-10-13)12(14)15-5-2;/h4,6H,1,5,7-10H2,2-3H3;1H/q+1;/p-1
InChIKeyUVZVICGYUSVKCA-UHFFFAOYSA-M
XLogP-1.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 5-1.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-1-prop-2-enyl-3,6-dihydro-2H-pyridin-1-ium-4-carboxylate bromide?
The IUPAC name of ethyl 1-methyl-1-prop-2-enyl-3,6-dihydro-2H-pyridin-1-ium-4-carboxylate bromide (CID 10708597) is ethyl 1-methyl-1-prop-2-enyl-3,6-dihydro-2H-pyridin-1-ium-4-carboxylate bromide.
What is the SMILES notation for ethyl 1-methyl-1-prop-2-enyl-3,6-dihydro-2H-pyridin-1-ium-4-carboxylate bromide?
The canonical SMILES for ethyl 1-methyl-1-prop-2-enyl-3,6-dihydro-2H-pyridin-1-ium-4-carboxylate bromide is C=CC[N+]1(C)CC=C(C(=O)OCC)CC1.[Br-].
What is the InChIKey of ethyl 1-methyl-1-prop-2-enyl-3,6-dihydro-2H-pyridin-1-ium-4-carboxylate bromide?
The InChIKey is UVZVICGYUSVKCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20NO2.BrH/c1-4-8-13(3)9-6-11(7-10-13)12(14)15-5-2;/h4,6H,1,5,7-10H2,2-3H3;1H/q+1;/p-1.
What are the key properties of ethyl 1-methyl-1-prop-2-enyl-3,6-dihydro-2H-pyridin-1-ium-4-carboxylate bromide?
ethyl 1-methyl-1-prop-2-enyl-3,6-dihydro-2H-pyridin-1-ium-4-carboxylate bromide has a molecular weight of 290.20 g/mol, XLogP of -1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-1-prop-2-enyl-3,6-dihydro-2H-pyridin-1-ium-4-carboxylate bromide is sourced from PubChem (CID 10708597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).