2-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carbonyl chloride;hydrochloride

C13H17Cl2NO — CID 87589000

IUPAC2-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carbonyl chloride;hydrochloride
SMILESCC(C)N1CCc2cc(C(=O)Cl)ccc2C1.Cl
InChIInChI=1S/C13H16ClNO.ClH/c1-9(2)15-6-5-10-7-11(13(14)16)3-4-12(10)8-15;/h3-4,7,9H,5-6,8H2,1-2H3;1H
InChIKeyMONZVDVDSJVSMG-UHFFFAOYSA-N
MW274.19 g/mol
LogP3.25
Rot. Bonds2

About 2-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carbonyl chloride;hydrochloride

2-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carbonyl chloride;hydrochloride (PubChem CID 87589000) has the molecular formula C13H17Cl2NO and a molecular weight of 274.19 g/mol. Its IUPAC name is 2-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carbonyl chloride;hydrochloride.

Molecular Properties

Compound Name2-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carbonyl chloride;hydrochloride
PubChem CID87589000
Molecular FormulaC13H17Cl2NO
Molecular Weight274.19 g/mol
Exact Mass273.07
IUPAC Name2-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carbonyl chloride;hydrochloride
SMILESCC(C)N1CCc2cc(C(=O)Cl)ccc2C1.Cl
InChIInChI=1S/C13H16ClNO.ClH/c1-9(2)15-6-5-10-7-11(13(14)16)3-4-12(10)8-15;/h3-4,7,9H,5-6,8H2,1-2H3;1H
InChIKeyMONZVDVDSJVSMG-UHFFFAOYSA-N
XLogP3.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(1-amino-1-oxopropan-2-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582500
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)methanone
CID 25061941
(Z)-3-amino-2-hydrazinyl-3-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enoic acid
CID 142618725
2-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfinate
CID 22958586
2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
CID 82582196
ethyl 2-oxo-2-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)acetate
CID 117407563
(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 25060402
5-propan-2-yl-2,4,6,7-tetrahydropyrrolo[3,4-c]pyridine
CID 21057906
5-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 110456721
methyl 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58147386
1-[2-[(4-tert-butylphenyl)-hydroxymethyl]-1,3,4,5-tetrahydro-2-benzazepin-7-yl]ethanone
CID 90927737
2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 59174456

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carbonyl chloride;hydrochloride?
The IUPAC name of 2-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carbonyl chloride;hydrochloride (CID 87589000) is 2-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carbonyl chloride;hydrochloride.
What is the SMILES notation for 2-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carbonyl chloride;hydrochloride?
The canonical SMILES for 2-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carbonyl chloride;hydrochloride is CC(C)N1CCc2cc(C(=O)Cl)ccc2C1.Cl.
What is the InChIKey of 2-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carbonyl chloride;hydrochloride?
The InChIKey is MONZVDVDSJVSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO.ClH/c1-9(2)15-6-5-10-7-11(13(14)16)3-4-12(10)8-15;/h3-4,7,9H,5-6,8H2,1-2H3;1H.
What are the key properties of 2-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carbonyl chloride;hydrochloride?
2-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carbonyl chloride;hydrochloride has a molecular weight of 274.19 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carbonyl chloride;hydrochloride is sourced from PubChem (CID 87589000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).