isoquinoline-4-carbaldehyde

C10H7NO — CID 10868870

IUPACisoquinoline-4-carbaldehyde
SMILESO=Cc1cncc2ccccc12
InChIInChI=1S/C10H7NO/c12-7-9-6-11-5-8-3-1-2-4-10(8)9/h1-7H
InChIKeyRNQQJLYJLDQGGL-UHFFFAOYSA-N
MW157.17 g/mol
LogP2.05
Rot. Bonds1

About isoquinoline-4-carbaldehyde

isoquinoline-4-carbaldehyde (PubChem CID 10868870) has the molecular formula C10H7NO and a molecular weight of 157.17 g/mol. Its IUPAC name is isoquinoline-4-carbaldehyde.

Molecular Properties

Compound Nameisoquinoline-4-carbaldehyde
PubChem CID10868870
Molecular FormulaC10H7NO
Molecular Weight157.17 g/mol
Exact Mass157.05
IUPAC Nameisoquinoline-4-carbaldehyde
SMILESO=Cc1cncc2ccccc12
InChIInChI=1S/C10H7NO/c12-7-9-6-11-5-8-3-1-2-4-10(8)9/h1-7H
InChIKeyRNQQJLYJLDQGGL-UHFFFAOYSA-N
XLogP2.05
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of isoquinoline-4-carbaldehyde?
The IUPAC name of isoquinoline-4-carbaldehyde (CID 10868870) is isoquinoline-4-carbaldehyde.
What is the SMILES notation for isoquinoline-4-carbaldehyde?
The canonical SMILES for isoquinoline-4-carbaldehyde is O=Cc1cncc2ccccc12.
What is the InChIKey of isoquinoline-4-carbaldehyde?
The InChIKey is RNQQJLYJLDQGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO/c12-7-9-6-11-5-8-3-1-2-4-10(8)9/h1-7H.
What are the key properties of isoquinoline-4-carbaldehyde?
isoquinoline-4-carbaldehyde has a molecular weight of 157.17 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinoline-4-carbaldehyde is sourced from PubChem (CID 10868870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).