ethyl 2,4a-dihydroisoquinolin-2-ium-4-carboxylate chloride

C12H14ClNO2 — CID 110177775

IUPACethyl 2,4a-dihydroisoquinolin-2-ium-4-carboxylate chloride
SMILESCCOC(=O)C1=C[NH2+]C=C2C=CC=CC21.[Cl-]
InChIInChI=1S/C12H13NO2.ClH/c1-2-15-12(14)11-8-13-7-9-5-3-4-6-10(9)11;/h3-8,10,13H,2H2,1H3;1H
InChIKeyBTZGYQYUIUHPFC-UHFFFAOYSA-N
MW239.70 g/mol
LogP-2.36
Rot. Bonds2

About ethyl 2,4a-dihydroisoquinolin-2-ium-4-carboxylate chloride

ethyl 2,4a-dihydroisoquinolin-2-ium-4-carboxylate chloride (PubChem CID 110177775) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is ethyl 2,4a-dihydroisoquinolin-2-ium-4-carboxylate chloride.

Molecular Properties

Compound Nameethyl 2,4a-dihydroisoquinolin-2-ium-4-carboxylate chloride
PubChem CID110177775
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Nameethyl 2,4a-dihydroisoquinolin-2-ium-4-carboxylate chloride
SMILESCCOC(=O)C1=C[NH2+]C=C2C=CC=CC21.[Cl-]
InChIInChI=1S/C12H13NO2.ClH/c1-2-15-12(14)11-8-13-7-9-5-3-4-6-10(9)11;/h3-8,10,13H,2H2,1H3;1H
InChIKeyBTZGYQYUIUHPFC-UHFFFAOYSA-N
XLogP-2.36
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 5-2.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3aH-indene-2-carboxylate
CID 43811245
ethyl 9aH-benzo[7]annulene-7-carboxylate;hydrobromide
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ethyl 4-hydroxy-1-oxo-8aH-isoquinoline-3-carboxylate
CID 71650539
ethyl 4-(4aH-fluoren-9-yl)benzoate
CID 67613234
ethyl (1Z,3Z,5Z,7Z)-2-aminocycloocta-1,3,5,7-tetraene-1-carboxylate
CID 143685503
ethyl 2-(6-methoxyiminocyclohexa-2,4-dien-1-yl)acetate
CID 152509267
ethyl bicyclo[2.2.2]oct-2-ene-2-carboxylate
CID 122519867
ethyl 4-hydroxy-8-iodo-1-methyl-4,6-dihydroquinolin-6-ide-3-carboxylate;yttrium
CID 59049769
ethyl 6-bromocyclohexa-1,3,4-triene-1-carboxylate
CID 87092106
ethyl 3-methyl-1,1-dioxo-3,6-dihydro-2H-1,2,6-thiadiazine-4-carboxylate
CID 166710108
ethyl 6-carbamoyl-5-methylcyclohexene-1-carboxylate
CID 57225543
ethyl 2,6-dimethylbenzoate
CID 520807

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4a-dihydroisoquinolin-2-ium-4-carboxylate chloride?
The IUPAC name of ethyl 2,4a-dihydroisoquinolin-2-ium-4-carboxylate chloride (CID 110177775) is ethyl 2,4a-dihydroisoquinolin-2-ium-4-carboxylate chloride.
What is the SMILES notation for ethyl 2,4a-dihydroisoquinolin-2-ium-4-carboxylate chloride?
The canonical SMILES for ethyl 2,4a-dihydroisoquinolin-2-ium-4-carboxylate chloride is CCOC(=O)C1=C[NH2+]C=C2C=CC=CC21.[Cl-].
What is the InChIKey of ethyl 2,4a-dihydroisoquinolin-2-ium-4-carboxylate chloride?
The InChIKey is BTZGYQYUIUHPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2.ClH/c1-2-15-12(14)11-8-13-7-9-5-3-4-6-10(9)11;/h3-8,10,13H,2H2,1H3;1H.
What are the key properties of ethyl 2,4a-dihydroisoquinolin-2-ium-4-carboxylate chloride?
ethyl 2,4a-dihydroisoquinolin-2-ium-4-carboxylate chloride has a molecular weight of 239.70 g/mol, XLogP of -2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4a-dihydroisoquinolin-2-ium-4-carboxylate chloride is sourced from PubChem (CID 110177775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).