4-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzaldehyde

C16H14ClNO — CID 114843862

IUPAC4-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzaldehyde
SMILESO=Cc1ccc(Cl)cc1N1CCc2ccccc2C1
InChIInChI=1S/C16H14ClNO/c17-15-6-5-14(11-19)16(9-15)18-8-7-12-3-1-2-4-13(12)10-18/h1-6,9,11H,7-8,10H2
InChIKeyCTXGPSWRAGCLBN-UHFFFAOYSA-N
MW271.75 g/mol
LogP3.72
Rot. Bonds2

About 4-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzaldehyde

4-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzaldehyde (PubChem CID 114843862) has the molecular formula C16H14ClNO and a molecular weight of 271.75 g/mol. Its IUPAC name is 4-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzaldehyde.

Molecular Properties

Compound Name4-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzaldehyde
PubChem CID114843862
Molecular FormulaC16H14ClNO
Molecular Weight271.75 g/mol
Exact Mass271.08
IUPAC Name4-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzaldehyde
SMILESO=Cc1ccc(Cl)cc1N1CCc2ccccc2C1
InChIInChI=1S/C16H14ClNO/c17-15-6-5-14(11-19)16(9-15)18-8-7-12-3-1-2-4-13(12)10-18/h1-6,9,11H,7-8,10H2
InChIKeyCTXGPSWRAGCLBN-UHFFFAOYSA-N
XLogP3.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline
CID 115468950
(E)-3-[4-chloro-2-(1,3-dihydroisoindol-2-yl)phenyl]prop-2-enoic acid
CID 114858440
2-(2-ethenyl-5-methylphenyl)-3,4-dihydro-1H-isoquinoline
CID 121005796
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyridine-3-carbaldehyde
CID 102546467
4-chloro-2-(1,4-oxazepan-4-yl)benzaldehyde
CID 114844265
4-chloro-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde
CID 114844593
4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde
CID 114844419
4-chloro-2-(3-hydroxyazetidin-1-yl)benzaldehyde
CID 130906304
2-(8-azaspiro[4.5]decan-8-yl)-4-chlorobenzaldehyde
CID 114844297
4-chloro-2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)benzaldehyde
CID 114843838
4-chloro-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzaldehyde
CID 114844378
4-chloro-2-(4-propylpiperazin-1-yl)benzaldehyde
CID 114843885

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzaldehyde?
The IUPAC name of 4-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzaldehyde (CID 114843862) is 4-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzaldehyde.
What is the SMILES notation for 4-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzaldehyde?
The canonical SMILES for 4-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzaldehyde is O=Cc1ccc(Cl)cc1N1CCc2ccccc2C1.
What is the InChIKey of 4-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzaldehyde?
The InChIKey is CTXGPSWRAGCLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO/c17-15-6-5-14(11-19)16(9-15)18-8-7-12-3-1-2-4-13(12)10-18/h1-6,9,11H,7-8,10H2.
What are the key properties of 4-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzaldehyde?
4-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzaldehyde has a molecular weight of 271.75 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzaldehyde is sourced from PubChem (CID 114843862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).