1-oxido-2H-indol-1-ium-3-carbaldehyde

C9H7NO2 — CID 141089934

IUPAC1-oxido-2H-indol-1-ium-3-carbaldehyde
SMILESO=CC1=c2ccccc2=[N+]([O-])C1
InChIInChI=1S/C9H7NO2/c11-6-7-5-10(12)9-4-2-1-3-8(7)9/h1-4,6H,5H2
InChIKeyJRQMOZRAIMVXBK-UHFFFAOYSA-N
MW161.16 g/mol
LogP-0.96
Rot. Bonds1

About 1-oxido-2H-indol-1-ium-3-carbaldehyde

1-oxido-2H-indol-1-ium-3-carbaldehyde (PubChem CID 141089934) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 1-oxido-2H-indol-1-ium-3-carbaldehyde.

Molecular Properties

Compound Name1-oxido-2H-indol-1-ium-3-carbaldehyde
PubChem CID141089934
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name1-oxido-2H-indol-1-ium-3-carbaldehyde
SMILESO=CC1=c2ccccc2=[N+]([O-])C1
InChIInChI=1S/C9H7NO2/c11-6-7-5-10(12)9-4-2-1-3-8(7)9/h1-4,6H,5H2
InChIKeyJRQMOZRAIMVXBK-UHFFFAOYSA-N
XLogP-0.96
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 5-0.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-oxido-2H-indol-1-ium-3-carbaldehyde?
The IUPAC name of 1-oxido-2H-indol-1-ium-3-carbaldehyde (CID 141089934) is 1-oxido-2H-indol-1-ium-3-carbaldehyde.
What is the SMILES notation for 1-oxido-2H-indol-1-ium-3-carbaldehyde?
The canonical SMILES for 1-oxido-2H-indol-1-ium-3-carbaldehyde is O=CC1=c2ccccc2=[N+]([O-])C1.
What is the InChIKey of 1-oxido-2H-indol-1-ium-3-carbaldehyde?
The InChIKey is JRQMOZRAIMVXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c11-6-7-5-10(12)9-4-2-1-3-8(7)9/h1-4,6H,5H2.
What are the key properties of 1-oxido-2H-indol-1-ium-3-carbaldehyde?
1-oxido-2H-indol-1-ium-3-carbaldehyde has a molecular weight of 161.16 g/mol, XLogP of -0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-2H-indol-1-ium-3-carbaldehyde is sourced from PubChem (CID 141089934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).