5-propan-2-yl-1H-pyrrole-2,3-dicarbaldehyde

C9H11NO2 — CID 89193680

IUPAC5-propan-2-yl-1H-pyrrole-2,3-dicarbaldehyde
SMILESCC(C)c1cc(C=O)c(C=O)[nH]1
InChIInChI=1S/C9H11NO2/c1-6(2)8-3-7(4-11)9(5-12)10-8/h3-6,10H,1-2H3
InChIKeyNQPJXTRDWFKDNF-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.76
Rot. Bonds3

About 5-propan-2-yl-1H-pyrrole-2,3-dicarbaldehyde

5-propan-2-yl-1H-pyrrole-2,3-dicarbaldehyde (PubChem CID 89193680) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 5-propan-2-yl-1H-pyrrole-2,3-dicarbaldehyde.

Molecular Properties

Compound Name5-propan-2-yl-1H-pyrrole-2,3-dicarbaldehyde
PubChem CID89193680
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name5-propan-2-yl-1H-pyrrole-2,3-dicarbaldehyde
SMILESCC(C)c1cc(C=O)c(C=O)[nH]1
InChIInChI=1S/C9H11NO2/c1-6(2)8-3-7(4-11)9(5-12)10-8/h3-6,10H,1-2H3
InChIKeyNQPJXTRDWFKDNF-UHFFFAOYSA-N
XLogP1.76
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.76
H-Bond Donors ≤ 51
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 5-propan-2-yl-1H-pyrrole-2,3-dicarbaldehyde?
The IUPAC name of 5-propan-2-yl-1H-pyrrole-2,3-dicarbaldehyde (CID 89193680) is 5-propan-2-yl-1H-pyrrole-2,3-dicarbaldehyde.
What is the SMILES notation for 5-propan-2-yl-1H-pyrrole-2,3-dicarbaldehyde?
The canonical SMILES for 5-propan-2-yl-1H-pyrrole-2,3-dicarbaldehyde is CC(C)c1cc(C=O)c(C=O)[nH]1.
What is the InChIKey of 5-propan-2-yl-1H-pyrrole-2,3-dicarbaldehyde?
The InChIKey is NQPJXTRDWFKDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-6(2)8-3-7(4-11)9(5-12)10-8/h3-6,10H,1-2H3.
What are the key properties of 5-propan-2-yl-1H-pyrrole-2,3-dicarbaldehyde?
5-propan-2-yl-1H-pyrrole-2,3-dicarbaldehyde has a molecular weight of 165.19 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1H-pyrrole-2,3-dicarbaldehyde is sourced from PubChem (CID 89193680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).