1-fluoro-2H-isoquinoline-1-carbaldehyde

C10H8FNO — CID 174668917

IUPAC1-fluoro-2H-isoquinoline-1-carbaldehyde
SMILESO=CC1(F)NC=Cc2ccccc21
InChIInChI=1S/C10H8FNO/c11-10(7-13)9-4-2-1-3-8(9)5-6-12-10/h1-7,12H
InChIKeyRMDQCJSNAXWHOF-UHFFFAOYSA-N
MW177.18 g/mol
LogP1.58
Rot. Bonds1

About 1-fluoro-2H-isoquinoline-1-carbaldehyde

1-fluoro-2H-isoquinoline-1-carbaldehyde (PubChem CID 174668917) has the molecular formula C10H8FNO and a molecular weight of 177.18 g/mol. Its IUPAC name is 1-fluoro-2H-isoquinoline-1-carbaldehyde.

Molecular Properties

Compound Name1-fluoro-2H-isoquinoline-1-carbaldehyde
PubChem CID174668917
Molecular FormulaC10H8FNO
Molecular Weight177.18 g/mol
Exact Mass177.06
IUPAC Name1-fluoro-2H-isoquinoline-1-carbaldehyde
SMILESO=CC1(F)NC=Cc2ccccc21
InChIInChI=1S/C10H8FNO/c11-10(7-13)9-4-2-1-3-8(9)5-6-12-10/h1-7,12H
InChIKeyRMDQCJSNAXWHOF-UHFFFAOYSA-N
XLogP1.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2H-isoquinoline-1-carbaldehyde?
The IUPAC name of 1-fluoro-2H-isoquinoline-1-carbaldehyde (CID 174668917) is 1-fluoro-2H-isoquinoline-1-carbaldehyde.
What is the SMILES notation for 1-fluoro-2H-isoquinoline-1-carbaldehyde?
The canonical SMILES for 1-fluoro-2H-isoquinoline-1-carbaldehyde is O=CC1(F)NC=Cc2ccccc21.
What is the InChIKey of 1-fluoro-2H-isoquinoline-1-carbaldehyde?
The InChIKey is RMDQCJSNAXWHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO/c11-10(7-13)9-4-2-1-3-8(9)5-6-12-10/h1-7,12H.
What are the key properties of 1-fluoro-2H-isoquinoline-1-carbaldehyde?
1-fluoro-2H-isoquinoline-1-carbaldehyde has a molecular weight of 177.18 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2H-isoquinoline-1-carbaldehyde is sourced from PubChem (CID 174668917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).