4-amino-1-benzofuran-5-carbaldehyde

C9H7NO2 — CID 82415504

IUPAC4-amino-1-benzofuran-5-carbaldehyde
SMILESNc1c(C=O)ccc2occc12
InChIInChI=1S/C9H7NO2/c10-9-6(5-11)1-2-8-7(9)3-4-12-8/h1-5H,10H2
InChIKeyOQSMSPMQHITLIQ-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.83
Rot. Bonds1

About 4-amino-1-benzofuran-5-carbaldehyde

4-amino-1-benzofuran-5-carbaldehyde (PubChem CID 82415504) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 4-amino-1-benzofuran-5-carbaldehyde.

Molecular Properties

Compound Name4-amino-1-benzofuran-5-carbaldehyde
PubChem CID82415504
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name4-amino-1-benzofuran-5-carbaldehyde
SMILESNc1c(C=O)ccc2occc12
InChIInChI=1S/C9H7NO2/c10-9-6(5-11)1-2-8-7(9)3-4-12-8/h1-5H,10H2
InChIKeyOQSMSPMQHITLIQ-UHFFFAOYSA-N
XLogP1.83
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-benzofuran-5-carbaldehyde?
The IUPAC name of 4-amino-1-benzofuran-5-carbaldehyde (CID 82415504) is 4-amino-1-benzofuran-5-carbaldehyde.
What is the SMILES notation for 4-amino-1-benzofuran-5-carbaldehyde?
The canonical SMILES for 4-amino-1-benzofuran-5-carbaldehyde is Nc1c(C=O)ccc2occc12.
What is the InChIKey of 4-amino-1-benzofuran-5-carbaldehyde?
The InChIKey is OQSMSPMQHITLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c10-9-6(5-11)1-2-8-7(9)3-4-12-8/h1-5H,10H2.
What are the key properties of 4-amino-1-benzofuran-5-carbaldehyde?
4-amino-1-benzofuran-5-carbaldehyde has a molecular weight of 161.16 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-benzofuran-5-carbaldehyde is sourced from PubChem (CID 82415504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).