1-(1,2-oxazol-4-ylmethyl)pyrrole-2-carbaldehyde

C9H8N2O2 — CID 66410302

IUPAC1-(1,2-oxazol-4-ylmethyl)pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1Cc1cnoc1
InChIInChI=1S/C9H8N2O2/c12-6-9-2-1-3-11(9)5-8-4-10-13-7-8/h1-4,6-7H,5H2
InChIKeySYZOYKANAHFNEI-UHFFFAOYSA-N
MW176.18 g/mol
LogP1.34
Rot. Bonds3

About 1-(1,2-oxazol-4-ylmethyl)pyrrole-2-carbaldehyde

1-(1,2-oxazol-4-ylmethyl)pyrrole-2-carbaldehyde (PubChem CID 66410302) has the molecular formula C9H8N2O2 and a molecular weight of 176.18 g/mol. Its IUPAC name is 1-(1,2-oxazol-4-ylmethyl)pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-(1,2-oxazol-4-ylmethyl)pyrrole-2-carbaldehyde
PubChem CID66410302
Molecular FormulaC9H8N2O2
Molecular Weight176.18 g/mol
Exact Mass176.06
IUPAC Name1-(1,2-oxazol-4-ylmethyl)pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1Cc1cnoc1
InChIInChI=1S/C9H8N2O2/c12-6-9-2-1-3-11(9)5-8-4-10-13-7-8/h1-4,6-7H,5H2
InChIKeySYZOYKANAHFNEI-UHFFFAOYSA-N
XLogP1.34
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-oxazol-4-ylmethyl)pyrrole-2-carbaldehyde?
The IUPAC name of 1-(1,2-oxazol-4-ylmethyl)pyrrole-2-carbaldehyde (CID 66410302) is 1-(1,2-oxazol-4-ylmethyl)pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-(1,2-oxazol-4-ylmethyl)pyrrole-2-carbaldehyde?
The canonical SMILES for 1-(1,2-oxazol-4-ylmethyl)pyrrole-2-carbaldehyde is O=Cc1cccn1Cc1cnoc1.
What is the InChIKey of 1-(1,2-oxazol-4-ylmethyl)pyrrole-2-carbaldehyde?
The InChIKey is SYZOYKANAHFNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c12-6-9-2-1-3-11(9)5-8-4-10-13-7-8/h1-4,6-7H,5H2.
What are the key properties of 1-(1,2-oxazol-4-ylmethyl)pyrrole-2-carbaldehyde?
1-(1,2-oxazol-4-ylmethyl)pyrrole-2-carbaldehyde has a molecular weight of 176.18 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-oxazol-4-ylmethyl)pyrrole-2-carbaldehyde is sourced from PubChem (CID 66410302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).