benzyl 5-formyl-1H-pyrrole-2-carboxylate

C13H11NO3 — CID 71349636

IUPACbenzyl 5-formyl-1H-pyrrole-2-carboxylate
SMILESO=Cc1ccc(C(=O)OCc2ccccc2)[nH]1
InChIInChI=1S/C13H11NO3/c15-8-11-6-7-12(14-11)13(16)17-9-10-4-2-1-3-5-10/h1-8,14H,9H2
InChIKeyWLHDCJQRTCXNRP-UHFFFAOYSA-N
MW229.24 g/mol
LogP2.18
Rot. Bonds4

About benzyl 5-formyl-1H-pyrrole-2-carboxylate

benzyl 5-formyl-1H-pyrrole-2-carboxylate (PubChem CID 71349636) has the molecular formula C13H11NO3 and a molecular weight of 229.24 g/mol. Its IUPAC name is benzyl 5-formyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-formyl-1H-pyrrole-2-carboxylate
PubChem CID71349636
Molecular FormulaC13H11NO3
Molecular Weight229.24 g/mol
Exact Mass229.07
IUPAC Namebenzyl 5-formyl-1H-pyrrole-2-carboxylate
SMILESO=Cc1ccc(C(=O)OCc2ccccc2)[nH]1
InChIInChI=1S/C13H11NO3/c15-8-11-6-7-12(14-11)13(16)17-9-10-4-2-1-3-5-10/h1-8,14H,9H2
InChIKeyWLHDCJQRTCXNRP-UHFFFAOYSA-N
XLogP2.18
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-formyl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 5-formyl-1H-pyrrole-2-carboxylate (CID 71349636) is benzyl 5-formyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 5-formyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 5-formyl-1H-pyrrole-2-carboxylate is O=Cc1ccc(C(=O)OCc2ccccc2)[nH]1.
What is the InChIKey of benzyl 5-formyl-1H-pyrrole-2-carboxylate?
The InChIKey is WLHDCJQRTCXNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c15-8-11-6-7-12(14-11)13(16)17-9-10-4-2-1-3-5-10/h1-8,14H,9H2.
What are the key properties of benzyl 5-formyl-1H-pyrrole-2-carboxylate?
benzyl 5-formyl-1H-pyrrole-2-carboxylate has a molecular weight of 229.24 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-formyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 71349636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).