3-phthalazin-5-ylbutanal

C12H12N2O — CID 117289425

IUPAC3-phthalazin-5-ylbutanal
SMILESCC(CC=O)c1cccc2cnncc12
InChIInChI=1S/C12H12N2O/c1-9(5-6-15)11-4-2-3-10-7-13-14-8-12(10)11/h2-4,6-9H,5H2,1H3
InChIKeyLUMRMGUNVCUYRV-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.32
Rot. Bonds3

About 3-phthalazin-5-ylbutanal

3-phthalazin-5-ylbutanal (PubChem CID 117289425) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 3-phthalazin-5-ylbutanal.

Molecular Properties

Compound Name3-phthalazin-5-ylbutanal
PubChem CID117289425
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name3-phthalazin-5-ylbutanal
SMILESCC(CC=O)c1cccc2cnncc12
InChIInChI=1S/C12H12N2O/c1-9(5-6-15)11-4-2-3-10-7-13-14-8-12(10)11/h2-4,6-9H,5H2,1H3
InChIKeyLUMRMGUNVCUYRV-UHFFFAOYSA-N
XLogP2.32
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-isoquinolin-8-ylbutanal
CID 117288736
2-phthalazin-5-ylpropan-1-ol
CID 117281159
3-isoquinolin-4-ylbutanal
CID 130026530
3-[3-(difluoromethyl)-2-methoxyphenyl]butanal
CID 117328540
3-[2-(difluoromethyl)phenyl]butanal
CID 117287781
(4S)-4-naphthalen-1-ylpentanal
CID 10774914
3-[3-fluoro-2-(1-fluoroethyl)phenyl]butanal
CID 117302958
3-[2-[(dimethylamino)methyl]phenyl]butanal
CID 117293878
3-(2-hydroxy-3-methoxyphenyl)butanal
CID 83830642
3-(2-bromo-3-methoxyphenyl)butanal
CID 117395551
3-(1,3-dimethylindazol-4-yl)butanal
CID 117308183
3-(1,3-dihydro-2-benzofuran-4-yl)butanal
CID 117281892

Frequently Asked Questions

What is the IUPAC name of 3-phthalazin-5-ylbutanal?
The IUPAC name of 3-phthalazin-5-ylbutanal (CID 117289425) is 3-phthalazin-5-ylbutanal.
What is the SMILES notation for 3-phthalazin-5-ylbutanal?
The canonical SMILES for 3-phthalazin-5-ylbutanal is CC(CC=O)c1cccc2cnncc12.
What is the InChIKey of 3-phthalazin-5-ylbutanal?
The InChIKey is LUMRMGUNVCUYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-9(5-6-15)11-4-2-3-10-7-13-14-8-12(10)11/h2-4,6-9H,5H2,1H3.
What are the key properties of 3-phthalazin-5-ylbutanal?
3-phthalazin-5-ylbutanal has a molecular weight of 200.24 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phthalazin-5-ylbutanal is sourced from PubChem (CID 117289425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).