benzyl 4-ethyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylate

C16H17NO3 — CID 698834

IUPACbenzyl 4-ethyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCc1c(C=O)[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C16H17NO3/c1-3-13-11(2)15(17-14(13)9-18)16(19)20-10-12-7-5-4-6-8-12/h4-9,17H,3,10H2,1-2H3
InChIKeyXVXYAGCYQBAFHM-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.06
Rot. Bonds5

About benzyl 4-ethyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylate

benzyl 4-ethyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 698834) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is benzyl 4-ethyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-ethyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylate
PubChem CID698834
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namebenzyl 4-ethyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCc1c(C=O)[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C16H17NO3/c1-3-13-11(2)15(17-14(13)9-18)16(19)20-10-12-7-5-4-6-8-12/h4-9,17H,3,10H2,1-2H3
InChIKeyXVXYAGCYQBAFHM-UHFFFAOYSA-N
XLogP3.06
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.06
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 4-ethyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 4-ethyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylate (CID 698834) is benzyl 4-ethyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 4-ethyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 4-ethyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylate is CCc1c(C=O)[nH]c(C(=O)OCc2ccccc2)c1C.
What is the InChIKey of benzyl 4-ethyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is XVXYAGCYQBAFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-3-13-11(2)15(17-14(13)9-18)16(19)20-10-12-7-5-4-6-8-12/h4-9,17H,3,10H2,1-2H3.
What are the key properties of benzyl 4-ethyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylate?
benzyl 4-ethyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-ethyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 698834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).