1,3-dioxo-4H-isoquinoline-4-carbaldehyde

C10H7NO3 — CID 21434491

IUPAC1,3-dioxo-4H-isoquinoline-4-carbaldehyde
SMILESO=CC1C(=O)NC(=O)c2ccccc21
InChIInChI=1S/C10H7NO3/c12-5-8-6-3-1-2-4-7(6)9(13)11-10(8)14/h1-5,8H,(H,11,13,14)
InChIKeyPCKUZJHUHOIEBE-UHFFFAOYSA-N
MW189.17 g/mol
LogP0.24
Rot. Bonds1

About 1,3-dioxo-4H-isoquinoline-4-carbaldehyde

1,3-dioxo-4H-isoquinoline-4-carbaldehyde (PubChem CID 21434491) has the molecular formula C10H7NO3 and a molecular weight of 189.17 g/mol. Its IUPAC name is 1,3-dioxo-4H-isoquinoline-4-carbaldehyde.

Molecular Properties

Compound Name1,3-dioxo-4H-isoquinoline-4-carbaldehyde
PubChem CID21434491
Molecular FormulaC10H7NO3
Molecular Weight189.17 g/mol
Exact Mass189.04
IUPAC Name1,3-dioxo-4H-isoquinoline-4-carbaldehyde
SMILESO=CC1C(=O)NC(=O)c2ccccc21
InChIInChI=1S/C10H7NO3/c12-5-8-6-3-1-2-4-7(6)9(13)11-10(8)14/h1-5,8H,(H,11,13,14)
InChIKeyPCKUZJHUHOIEBE-UHFFFAOYSA-N
XLogP0.24
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-4H-isoquinoline-4-carbaldehyde?
The IUPAC name of 1,3-dioxo-4H-isoquinoline-4-carbaldehyde (CID 21434491) is 1,3-dioxo-4H-isoquinoline-4-carbaldehyde.
What is the SMILES notation for 1,3-dioxo-4H-isoquinoline-4-carbaldehyde?
The canonical SMILES for 1,3-dioxo-4H-isoquinoline-4-carbaldehyde is O=CC1C(=O)NC(=O)c2ccccc21.
What is the InChIKey of 1,3-dioxo-4H-isoquinoline-4-carbaldehyde?
The InChIKey is PCKUZJHUHOIEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO3/c12-5-8-6-3-1-2-4-7(6)9(13)11-10(8)14/h1-5,8H,(H,11,13,14).
What are the key properties of 1,3-dioxo-4H-isoquinoline-4-carbaldehyde?
1,3-dioxo-4H-isoquinoline-4-carbaldehyde has a molecular weight of 189.17 g/mol, XLogP of 0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-4H-isoquinoline-4-carbaldehyde is sourced from PubChem (CID 21434491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).