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

C16H20N2O2 — CID 10967646

IUPAC3-ethyl-5-(4-ethyl-5-formyl-3-methyl-1H-pyrrol-2-yl)-4-methyl-1H-pyrrole-2-carbaldehyde
SMILESCCc1c(C=O)[nH]c(-c2[nH]c(C=O)c(CC)c2C)c1C
InChIInChI=1S/C16H20N2O2/c1-5-11-9(3)15(17-13(11)7-19)16-10(4)12(6-2)14(8-20)18-16/h7-8,17-18H,5-6H2,1-4H3
InChIKeyDTFVXJXBCPDWJQ-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.38
Rot. Bonds5

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

3-ethyl-5-(4-ethyl-5-formyl-3-methyl-1H-pyrrol-2-yl)-4-methyl-1H-pyrrole-2-carbaldehyde (PubChem CID 10967646) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-ethyl-5-(4-ethyl-5-formyl-3-methyl-1H-pyrrol-2-yl)-4-methyl-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name3-ethyl-5-(4-ethyl-5-formyl-3-methyl-1H-pyrrol-2-yl)-4-methyl-1H-pyrrole-2-carbaldehyde
PubChem CID10967646
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-ethyl-5-(4-ethyl-5-formyl-3-methyl-1H-pyrrol-2-yl)-4-methyl-1H-pyrrole-2-carbaldehyde
SMILESCCc1c(C=O)[nH]c(-c2[nH]c(C=O)c(CC)c2C)c1C
InChIInChI=1S/C16H20N2O2/c1-5-11-9(3)15(17-13(11)7-19)16-10(4)12(6-2)14(8-20)18-16/h7-8,17-18H,5-6H2,1-4H3
InChIKeyDTFVXJXBCPDWJQ-UHFFFAOYSA-N
XLogP3.38
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.38
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 3-ethyl-5-(4-ethyl-5-formyl-3-methyl-1H-pyrrol-2-yl)-4-methyl-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 3-ethyl-5-(4-ethyl-5-formyl-3-methyl-1H-pyrrol-2-yl)-4-methyl-1H-pyrrole-2-carbaldehyde (CID 10967646) is 3-ethyl-5-(4-ethyl-5-formyl-3-methyl-1H-pyrrol-2-yl)-4-methyl-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 3-ethyl-5-(4-ethyl-5-formyl-3-methyl-1H-pyrrol-2-yl)-4-methyl-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 3-ethyl-5-(4-ethyl-5-formyl-3-methyl-1H-pyrrol-2-yl)-4-methyl-1H-pyrrole-2-carbaldehyde is CCc1c(C=O)[nH]c(-c2[nH]c(C=O)c(CC)c2C)c1C.
What is the InChIKey of 3-ethyl-5-(4-ethyl-5-formyl-3-methyl-1H-pyrrol-2-yl)-4-methyl-1H-pyrrole-2-carbaldehyde?
The InChIKey is DTFVXJXBCPDWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-5-11-9(3)15(17-13(11)7-19)16-10(4)12(6-2)14(8-20)18-16/h7-8,17-18H,5-6H2,1-4H3.
What are the key properties of 3-ethyl-5-(4-ethyl-5-formyl-3-methyl-1H-pyrrol-2-yl)-4-methyl-1H-pyrrole-2-carbaldehyde?
3-ethyl-5-(4-ethyl-5-formyl-3-methyl-1H-pyrrol-2-yl)-4-methyl-1H-pyrrole-2-carbaldehyde has a molecular weight of 272.35 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(4-ethyl-5-formyl-3-methyl-1H-pyrrol-2-yl)-4-methyl-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 10967646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).