2-acetyl-3-phenyl-1H-isoquinoline-4-carbaldehyde

C18H15NO2 — CID 10446212

IUPAC2-acetyl-3-phenyl-1H-isoquinoline-4-carbaldehyde
SMILESCC(=O)N1Cc2ccccc2C(C=O)=C1c1ccccc1
InChIInChI=1S/C18H15NO2/c1-13(21)19-11-15-9-5-6-10-16(15)17(12-20)18(19)14-7-3-2-4-8-14/h2-10,12H,11H2,1H3
InChIKeyDDZXWCRFKXMKBV-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.12
Rot. Bonds2

About 2-acetyl-3-phenyl-1H-isoquinoline-4-carbaldehyde

2-acetyl-3-phenyl-1H-isoquinoline-4-carbaldehyde (PubChem CID 10446212) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-acetyl-3-phenyl-1H-isoquinoline-4-carbaldehyde.

Molecular Properties

Compound Name2-acetyl-3-phenyl-1H-isoquinoline-4-carbaldehyde
PubChem CID10446212
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name2-acetyl-3-phenyl-1H-isoquinoline-4-carbaldehyde
SMILESCC(=O)N1Cc2ccccc2C(C=O)=C1c1ccccc1
InChIInChI=1S/C18H15NO2/c1-13(21)19-11-15-9-5-6-10-16(15)17(12-20)18(19)14-7-3-2-4-8-14/h2-10,12H,11H2,1H3
InChIKeyDDZXWCRFKXMKBV-UHFFFAOYSA-N
XLogP3.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 155178454
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N-methyl-3-oxo-1H-isoindole-2-carboxamide
CID 90890545
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CID 68628498
acetic acid;azane;9H-fluorene
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ethane;1-(5-ethyl-4-methyl-3-oxa-4,14-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-14-yl)ethanone
CID 145012433
ethane;1-(5-ethyl-4-methyl-3-oxa-4,13-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)ethanone
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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-phenyl-1H-isoquinoline-4-carbaldehyde?
The IUPAC name of 2-acetyl-3-phenyl-1H-isoquinoline-4-carbaldehyde (CID 10446212) is 2-acetyl-3-phenyl-1H-isoquinoline-4-carbaldehyde.
What is the SMILES notation for 2-acetyl-3-phenyl-1H-isoquinoline-4-carbaldehyde?
The canonical SMILES for 2-acetyl-3-phenyl-1H-isoquinoline-4-carbaldehyde is CC(=O)N1Cc2ccccc2C(C=O)=C1c1ccccc1.
What is the InChIKey of 2-acetyl-3-phenyl-1H-isoquinoline-4-carbaldehyde?
The InChIKey is DDZXWCRFKXMKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c1-13(21)19-11-15-9-5-6-10-16(15)17(12-20)18(19)14-7-3-2-4-8-14/h2-10,12H,11H2,1H3.
What are the key properties of 2-acetyl-3-phenyl-1H-isoquinoline-4-carbaldehyde?
2-acetyl-3-phenyl-1H-isoquinoline-4-carbaldehyde has a molecular weight of 277.32 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-phenyl-1H-isoquinoline-4-carbaldehyde is sourced from PubChem (CID 10446212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).