2,4a-dihydroisoquinolin-2-ium-4-carboxylic acid chloride

C10H10ClNO2 — CID 110177773

IUPAC2,4a-dihydroisoquinolin-2-ium-4-carboxylic acid chloride
SMILESO=C(O)C1=C[NH2+]C=C2C=CC=CC21.[Cl-]
InChIInChI=1S/C10H9NO2.ClH/c12-10(13)9-6-11-5-7-3-1-2-4-8(7)9;/h1-6,8,11H,(H,12,13);1H
InChIKeyRVBUIVMKYXFWSX-UHFFFAOYSA-N
MW211.65 g/mol
LogP-2.84
Rot. Bonds1

About 2,4a-dihydroisoquinolin-2-ium-4-carboxylic acid chloride

2,4a-dihydroisoquinolin-2-ium-4-carboxylic acid chloride (PubChem CID 110177773) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is 2,4a-dihydroisoquinolin-2-ium-4-carboxylic acid chloride.

Molecular Properties

Compound Name2,4a-dihydroisoquinolin-2-ium-4-carboxylic acid chloride
PubChem CID110177773
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC Name2,4a-dihydroisoquinolin-2-ium-4-carboxylic acid chloride
SMILESO=C(O)C1=C[NH2+]C=C2C=CC=CC21.[Cl-]
InChIInChI=1S/C10H9NO2.ClH/c12-10(13)9-6-11-5-7-3-1-2-4-8(7)9;/h1-6,8,11H,(H,12,13);1H
InChIKeyRVBUIVMKYXFWSX-UHFFFAOYSA-N
XLogP-2.84
TPSA53.91 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 5-2.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

ethyl 2,4a-dihydroisoquinolin-2-ium-4-carboxylate chloride
CID 110177775
8aH-naphthalene-1-carboxylic acid
CID 176533924
6-sulfinylcyclohexa-2,4-diene-1-carboxylic acid
CID 88639766
6-oxocyclohexa-2,4-diene-1-carboxylic acid
CID 53400811
3-oxo-8aH-quinoline-2-carboxylic acid
CID 57203361
8aH-naphthalene-1-carboxamide
CID 176517042
10aH-heptalen-1-one
CID 91586350
4aH-benzo[7]annulene;(E)-but-2-enedioic acid
CID 88793370
2-amino-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]acetic acid;hydrate
CID 175303338
(1Z)-1-(methylhydrazinylidene)-3-propan-2-yl-3,8a-dihydronaphthalen-2-one
CID 59140745
2-[(4-oxo-4aH-quinazolin-2-yl)methoxy]acetic acid
CID 74456136
2-iodo-7aH-indole
CID 146620139

Frequently Asked Questions

What is the IUPAC name of 2,4a-dihydroisoquinolin-2-ium-4-carboxylic acid chloride?
The IUPAC name of 2,4a-dihydroisoquinolin-2-ium-4-carboxylic acid chloride (CID 110177773) is 2,4a-dihydroisoquinolin-2-ium-4-carboxylic acid chloride.
What is the SMILES notation for 2,4a-dihydroisoquinolin-2-ium-4-carboxylic acid chloride?
The canonical SMILES for 2,4a-dihydroisoquinolin-2-ium-4-carboxylic acid chloride is O=C(O)C1=C[NH2+]C=C2C=CC=CC21.[Cl-].
What is the InChIKey of 2,4a-dihydroisoquinolin-2-ium-4-carboxylic acid chloride?
The InChIKey is RVBUIVMKYXFWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2.ClH/c12-10(13)9-6-11-5-7-3-1-2-4-8(7)9;/h1-6,8,11H,(H,12,13);1H.
What are the key properties of 2,4a-dihydroisoquinolin-2-ium-4-carboxylic acid chloride?
2,4a-dihydroisoquinolin-2-ium-4-carboxylic acid chloride has a molecular weight of 211.65 g/mol, XLogP of -2.84, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4a-dihydroisoquinolin-2-ium-4-carboxylic acid chloride is sourced from PubChem (CID 110177773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).