N-(6-formylisoquinolin-1-yl)propanamide

C13H12N2O2 — CID 119083188

IUPACN-(6-formylisoquinolin-1-yl)propanamide
SMILESCCC(=O)Nc1nccc2cc(C=O)ccc12
InChIInChI=1S/C13H12N2O2/c1-2-12(17)15-13-11-4-3-9(8-16)7-10(11)5-6-14-13/h3-8H,2H2,1H3,(H,14,15,17)
InChIKeyALKDTFMMPFBGGT-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.40
Rot. Bonds3

About N-(6-formylisoquinolin-1-yl)propanamide

N-(6-formylisoquinolin-1-yl)propanamide (PubChem CID 119083188) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is N-(6-formylisoquinolin-1-yl)propanamide.

Molecular Properties

Compound NameN-(6-formylisoquinolin-1-yl)propanamide
PubChem CID119083188
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC NameN-(6-formylisoquinolin-1-yl)propanamide
SMILESCCC(=O)Nc1nccc2cc(C=O)ccc12
InChIInChI=1S/C13H12N2O2/c1-2-12(17)15-13-11-4-3-9(8-16)7-10(11)5-6-14-13/h3-8H,2H2,1H3,(H,14,15,17)
InChIKeyALKDTFMMPFBGGT-UHFFFAOYSA-N
XLogP2.40
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-formylisoquinolin-1-yl)propanamide?
The IUPAC name of N-(6-formylisoquinolin-1-yl)propanamide (CID 119083188) is N-(6-formylisoquinolin-1-yl)propanamide.
What is the SMILES notation for N-(6-formylisoquinolin-1-yl)propanamide?
The canonical SMILES for N-(6-formylisoquinolin-1-yl)propanamide is CCC(=O)Nc1nccc2cc(C=O)ccc12.
What is the InChIKey of N-(6-formylisoquinolin-1-yl)propanamide?
The InChIKey is ALKDTFMMPFBGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-2-12(17)15-13-11-4-3-9(8-16)7-10(11)5-6-14-13/h3-8H,2H2,1H3,(H,14,15,17).
What are the key properties of N-(6-formylisoquinolin-1-yl)propanamide?
N-(6-formylisoquinolin-1-yl)propanamide has a molecular weight of 228.25 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-formylisoquinolin-1-yl)propanamide is sourced from PubChem (CID 119083188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).