3-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

C16H14BrNO — CID 15686669

IUPAC3-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESO=CN1Cc2ccccc2CC1c1ccc(Br)cc1
InChIInChI=1S/C16H14BrNO/c17-15-7-5-12(6-8-15)16-9-13-3-1-2-4-14(13)10-18(16)11-19/h1-8,11,16H,9-10H2
InChIKeyNMCYYJZDTIJNJW-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.70
Rot. Bonds2

About 3-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

3-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 15686669) has the molecular formula C16H14BrNO and a molecular weight of 316.20 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name3-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID15686669
Molecular FormulaC16H14BrNO
Molecular Weight316.20 g/mol
Exact Mass315.03
IUPAC Name3-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESO=CN1Cc2ccccc2CC1c1ccc(Br)cc1
InChIInChI=1S/C16H14BrNO/c17-15-7-5-12(6-8-15)16-9-13-3-1-2-4-14(13)10-18(16)11-19/h1-8,11,16H,9-10H2
InChIKeyNMCYYJZDTIJNJW-UHFFFAOYSA-N
XLogP3.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-amino-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 142974861
(3S)-3-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 176811342
2-phenylazetidine-1-carbaldehyde
CID 172843566
1-(hydroxymethyl)-1,3-dihydroisoindole-2-carbaldehyde
CID 175419602
(3S)-2-formyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 158584261
4-(4-bromophenyl)-1-phenylazetidin-2-one
CID 22142286
methyl 2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55830194
[2-(4-bromophenyl)aziridin-1-yl]silane
CID 123457799
bis[2-(4-bromophenyl)pyrrolidin-1-yl]methanone
CID 175308107
6-(4-bromophenyl)-2,3,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-5-one
CID 22116897
(10R,11R,15R,16S)-16-(4-bromophenyl)-13-(4-methylphenyl)-1,13-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-triene-12,14-dione
CID 6586546
2-formyl-4-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 14424106

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of 3-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 15686669) is 3-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for 3-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for 3-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is O=CN1Cc2ccccc2CC1c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is NMCYYJZDTIJNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO/c17-15-7-5-12(6-8-15)16-9-13-3-1-2-4-14(13)10-18(16)11-19/h1-8,11,16H,9-10H2.
What are the key properties of 3-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
3-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 316.20 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 15686669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).