3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal

C12H13NO — CID 54270364

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal
SMILESO=CC=CN1CCc2ccccc2C1
InChIInChI=1S/C12H13NO/c14-9-3-7-13-8-6-11-4-1-2-5-12(11)10-13/h1-5,7,9H,6,8,10H2
InChIKeyRJRNXQBSFDWJAI-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.76
Rot. Bonds2

About 3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal

3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal (PubChem CID 54270364) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal
PubChem CID54270364
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal
SMILESO=CC=CN1CCc2ccccc2C1
InChIInChI=1S/C12H13NO/c14-9-3-7-13-8-6-11-4-1-2-5-12(11)10-13/h1-5,7,9H,6,8,10H2
InChIKeyRJRNXQBSFDWJAI-UHFFFAOYSA-N
XLogP1.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylprop-1-enyl)-3,4-dihydro-1H-isoquinoline
CID 165368262
3-(1-cyclopropyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal
CID 54310481
3-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal
CID 54419181
methyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)prop-2-enoate
CID 79896178
5-amino-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 143544356
methane;2-methyl-3,4-dihydro-1H-isoquinoline
CID 161283116
CID 88501626
CID 88501626
2-methylsulfanyl-3,4-dihydro-1H-isoquinoline
CID 91067326
3,4-dihydro-1H-isoquinoline-2-carbaldehyde;2,3-dihydroxypropanamide;ethane
CID 143479230
3-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal
CID 54113380
methanol;2-methyl-3,4-dihydro-1H-isoquinoline
CID 142001874
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyridine-3-carbaldehyde
CID 102546467

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal (CID 54270364) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal is O=CC=CN1CCc2ccccc2C1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal?
The InChIKey is RJRNXQBSFDWJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c14-9-3-7-13-8-6-11-4-1-2-5-12(11)10-13/h1-5,7,9H,6,8,10H2.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal?
3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal has a molecular weight of 187.24 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal is sourced from PubChem (CID 54270364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).