4-ethyl-5-[(5-formyl-1H-pyrrol-2-yl)methyl]-3-methyl-1H-pyrrole-2-carbaldehyde

C14H16N2O2 — CID 45118188

IUPAC4-ethyl-5-[(5-formyl-1H-pyrrol-2-yl)methyl]-3-methyl-1H-pyrrole-2-carbaldehyde
SMILESCCc1c(Cc2ccc(C=O)[nH]2)[nH]c(C=O)c1C
InChIInChI=1S/C14H16N2O2/c1-3-12-9(2)14(8-18)16-13(12)6-10-4-5-11(7-17)15-10/h4-5,7-8,15-16H,3,6H2,1-2H3
InChIKeyLOWUGZRAKHJLFU-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.43
Rot. Bonds5

About 4-ethyl-5-[(5-formyl-1H-pyrrol-2-yl)methyl]-3-methyl-1H-pyrrole-2-carbaldehyde

4-ethyl-5-[(5-formyl-1H-pyrrol-2-yl)methyl]-3-methyl-1H-pyrrole-2-carbaldehyde (PubChem CID 45118188) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-ethyl-5-[(5-formyl-1H-pyrrol-2-yl)methyl]-3-methyl-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name4-ethyl-5-[(5-formyl-1H-pyrrol-2-yl)methyl]-3-methyl-1H-pyrrole-2-carbaldehyde
PubChem CID45118188
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name4-ethyl-5-[(5-formyl-1H-pyrrol-2-yl)methyl]-3-methyl-1H-pyrrole-2-carbaldehyde
SMILESCCc1c(Cc2ccc(C=O)[nH]2)[nH]c(C=O)c1C
InChIInChI=1S/C14H16N2O2/c1-3-12-9(2)14(8-18)16-13(12)6-10-4-5-11(7-17)15-10/h4-5,7-8,15-16H,3,6H2,1-2H3
InChIKeyLOWUGZRAKHJLFU-UHFFFAOYSA-N
XLogP2.43
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.43
H-Bond Donors ≤ 52
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 4-ethyl-5-[(5-formyl-1H-pyrrol-2-yl)methyl]-3-methyl-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 4-ethyl-5-[(5-formyl-1H-pyrrol-2-yl)methyl]-3-methyl-1H-pyrrole-2-carbaldehyde (CID 45118188) is 4-ethyl-5-[(5-formyl-1H-pyrrol-2-yl)methyl]-3-methyl-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 4-ethyl-5-[(5-formyl-1H-pyrrol-2-yl)methyl]-3-methyl-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 4-ethyl-5-[(5-formyl-1H-pyrrol-2-yl)methyl]-3-methyl-1H-pyrrole-2-carbaldehyde is CCc1c(Cc2ccc(C=O)[nH]2)[nH]c(C=O)c1C.
What is the InChIKey of 4-ethyl-5-[(5-formyl-1H-pyrrol-2-yl)methyl]-3-methyl-1H-pyrrole-2-carbaldehyde?
The InChIKey is LOWUGZRAKHJLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-3-12-9(2)14(8-18)16-13(12)6-10-4-5-11(7-17)15-10/h4-5,7-8,15-16H,3,6H2,1-2H3.
What are the key properties of 4-ethyl-5-[(5-formyl-1H-pyrrol-2-yl)methyl]-3-methyl-1H-pyrrole-2-carbaldehyde?
4-ethyl-5-[(5-formyl-1H-pyrrol-2-yl)methyl]-3-methyl-1H-pyrrole-2-carbaldehyde has a molecular weight of 244.29 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[(5-formyl-1H-pyrrol-2-yl)methyl]-3-methyl-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 45118188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).