1-phenyl-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride

C16H14ClNO — CID 87238687

IUPAC1-phenyl-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride
SMILESO=C(Cl)C1(c2ccccc2)NCCc2ccccc21
InChIInChI=1S/C16H14ClNO/c17-15(19)16(13-7-2-1-3-8-13)14-9-5-4-6-12(14)10-11-18-16/h1-9,18H,10-11H2
InChIKeyLWAJRKAWLDLZOJ-UHFFFAOYSA-N
MW271.75 g/mol
LogP2.84
Rot. Bonds2

About 1-phenyl-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride

1-phenyl-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride (PubChem CID 87238687) has the molecular formula C16H14ClNO and a molecular weight of 271.75 g/mol. Its IUPAC name is 1-phenyl-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride.

Molecular Properties

Compound Name1-phenyl-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride
PubChem CID87238687
Molecular FormulaC16H14ClNO
Molecular Weight271.75 g/mol
Exact Mass271.08
IUPAC Name1-phenyl-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride
SMILESO=C(Cl)C1(c2ccccc2)NCCc2ccccc21
InChIInChI=1S/C16H14ClNO/c17-15(19)16(13-7-2-1-3-8-13)14-9-5-4-6-12(14)10-11-18-16/h1-9,18H,10-11H2
InChIKeyLWAJRKAWLDLZOJ-UHFFFAOYSA-N
XLogP2.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(2-iodophenyl)-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride
CID 87238689
trichloromethyl (1S)-1-phenyl-3,4-dihydro-2H-isoquinoline-1-carboxylate
CID 142541642
1,1-diphenyl-3,4-dihydro-2H-isoquinoline
CID 59396601
1-methylsulfanyl-1-phenyl-3,4-dihydro-2H-isoquinoline
CID 141431344
(1R)-1-methyl-1-phenyl-3,4-dihydro-2H-isoquinoline;hydrochloride
CID 10220811
1-(cyclopropanecarbonyl)-3,4-dihydro-2H-isoquinoline-1-carboxylic acid
CID 134330861
[1-(aminomethyl)-3,4-dihydro-2H-isoquinolin-1-yl]-phenylmethanone
CID 150708144
1,1-dimethyl-3,4-dihydro-2H-isoquinoline;hydrochloride
CID 67224173
spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopentane]
CID 91557907
2,3,4,5-tetrahydro-2-benzazepine-1,1-diol
CID 151467018
(1S)-1-chloro-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 67733183
2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylic acid
CID 44720486

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride?
The IUPAC name of 1-phenyl-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride (CID 87238687) is 1-phenyl-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride.
What is the SMILES notation for 1-phenyl-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride?
The canonical SMILES for 1-phenyl-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride is O=C(Cl)C1(c2ccccc2)NCCc2ccccc21.
What is the InChIKey of 1-phenyl-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride?
The InChIKey is LWAJRKAWLDLZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO/c17-15(19)16(13-7-2-1-3-8-13)14-9-5-4-6-12(14)10-11-18-16/h1-9,18H,10-11H2.
What are the key properties of 1-phenyl-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride?
1-phenyl-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride has a molecular weight of 271.75 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride is sourced from PubChem (CID 87238687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).