5-(4-ethyl-1H-pyrrol-2-yl)-3,4-dimethyl-1H-pyrrole-2-carbaldehyde

C13H16N2O — CID 122212658

IUPAC5-(4-ethyl-1H-pyrrol-2-yl)-3,4-dimethyl-1H-pyrrole-2-carbaldehyde
SMILESCCc1c[nH]c(-c2[nH]c(C=O)c(C)c2C)c1
InChIInChI=1S/C13H16N2O/c1-4-10-5-11(14-6-10)13-9(3)8(2)12(7-16)15-13/h5-7,14-15H,4H2,1-3H3
InChIKeyNXHHDSGGTYKPTN-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.00
Rot. Bonds3

About 5-(4-ethyl-1H-pyrrol-2-yl)-3,4-dimethyl-1H-pyrrole-2-carbaldehyde

5-(4-ethyl-1H-pyrrol-2-yl)-3,4-dimethyl-1H-pyrrole-2-carbaldehyde (PubChem CID 122212658) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 5-(4-ethyl-1H-pyrrol-2-yl)-3,4-dimethyl-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-(4-ethyl-1H-pyrrol-2-yl)-3,4-dimethyl-1H-pyrrole-2-carbaldehyde
PubChem CID122212658
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name5-(4-ethyl-1H-pyrrol-2-yl)-3,4-dimethyl-1H-pyrrole-2-carbaldehyde
SMILESCCc1c[nH]c(-c2[nH]c(C=O)c(C)c2C)c1
InChIInChI=1S/C13H16N2O/c1-4-10-5-11(14-6-10)13-9(3)8(2)12(7-16)15-13/h5-7,14-15H,4H2,1-3H3
InChIKeyNXHHDSGGTYKPTN-UHFFFAOYSA-N
XLogP3.00
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(4-ethyl-1H-pyrrol-2-yl)-3,4-dimethyl-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 5-(4-ethyl-1H-pyrrol-2-yl)-3,4-dimethyl-1H-pyrrole-2-carbaldehyde (CID 122212658) is 5-(4-ethyl-1H-pyrrol-2-yl)-3,4-dimethyl-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-(4-ethyl-1H-pyrrol-2-yl)-3,4-dimethyl-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 5-(4-ethyl-1H-pyrrol-2-yl)-3,4-dimethyl-1H-pyrrole-2-carbaldehyde is CCc1c[nH]c(-c2[nH]c(C=O)c(C)c2C)c1.
What is the InChIKey of 5-(4-ethyl-1H-pyrrol-2-yl)-3,4-dimethyl-1H-pyrrole-2-carbaldehyde?
The InChIKey is NXHHDSGGTYKPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-4-10-5-11(14-6-10)13-9(3)8(2)12(7-16)15-13/h5-7,14-15H,4H2,1-3H3.
What are the key properties of 5-(4-ethyl-1H-pyrrol-2-yl)-3,4-dimethyl-1H-pyrrole-2-carbaldehyde?
5-(4-ethyl-1H-pyrrol-2-yl)-3,4-dimethyl-1H-pyrrole-2-carbaldehyde has a molecular weight of 216.28 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethyl-1H-pyrrol-2-yl)-3,4-dimethyl-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 122212658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).