3-(4-methylisoquinolin-7-yl)propanal

C13H13NO — CID 117288759

IUPAC3-(4-methylisoquinolin-7-yl)propanal
SMILESCc1cncc2cc(CCC=O)ccc12
InChIInChI=1S/C13H13NO/c1-10-8-14-9-12-7-11(3-2-6-15)4-5-13(10)12/h4-9H,2-3H2,1H3
InChIKeyPYRJNTYKMQNVRS-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.67
Rot. Bonds3

About 3-(4-methylisoquinolin-7-yl)propanal

3-(4-methylisoquinolin-7-yl)propanal (PubChem CID 117288759) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 3-(4-methylisoquinolin-7-yl)propanal.

Molecular Properties

Compound Name3-(4-methylisoquinolin-7-yl)propanal
PubChem CID117288759
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name3-(4-methylisoquinolin-7-yl)propanal
SMILESCc1cncc2cc(CCC=O)ccc12
InChIInChI=1S/C13H13NO/c1-10-8-14-9-12-7-11(3-2-6-15)4-5-13(10)12/h4-9H,2-3H2,1H3
InChIKeyPYRJNTYKMQNVRS-UHFFFAOYSA-N
XLogP2.67
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.67
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

Isoquinoline-1-carbaldehyde
CID 265306
2-(4-Pyridinyl)benzaldehyde
CID 642850
2-(Pyridin-3-Yl)Benzaldehyde
CID 3857593
6-Pyridin-3-yl-3,4-dihydronaphthalen-2(1H)-one
CID 25180108
7-Methylisoquinoline
CID 104669
4-(4-Pyridyl)benzaldehyde
CID 639673
6-Methylisoquinoline
CID 640959
8-Methylisoquinoline
CID 3017364
3-(Isoquinolin-7-Yl)prop-2-Yn-1-Ol
CID 78350469
Isoquinoline, 4-methyl-
CID 640939
5-Methylisoquinoline
CID 3085255
4-(Pyridin-3-yl)benzaldehyde
CID 3693046

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylisoquinolin-7-yl)propanal?
The IUPAC name of 3-(4-methylisoquinolin-7-yl)propanal (CID 117288759) is 3-(4-methylisoquinolin-7-yl)propanal.
What is the SMILES notation for 3-(4-methylisoquinolin-7-yl)propanal?
The canonical SMILES for 3-(4-methylisoquinolin-7-yl)propanal is Cc1cncc2cc(CCC=O)ccc12.
What is the InChIKey of 3-(4-methylisoquinolin-7-yl)propanal?
The InChIKey is PYRJNTYKMQNVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-10-8-14-9-12-7-11(3-2-6-15)4-5-13(10)12/h4-9H,2-3H2,1H3.
What are the key properties of 3-(4-methylisoquinolin-7-yl)propanal?
3-(4-methylisoquinolin-7-yl)propanal has a molecular weight of 199.25 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylisoquinolin-7-yl)propanal is sourced from PubChem (CID 117288759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).