4-[3-(dimethylamino)propanoyl]-1H-pyrrole-2-carbaldehyde

C10H14N2O2 — CID 82401238

IUPAC4-[3-(dimethylamino)propanoyl]-1H-pyrrole-2-carbaldehyde
SMILESCN(C)CCC(=O)c1c[nH]c(C=O)c1
InChIInChI=1S/C10H14N2O2/c1-12(2)4-3-10(14)8-5-9(7-13)11-6-8/h5-7,11H,3-4H2,1-2H3
InChIKeyYTLHPWYEOYDBKF-UHFFFAOYSA-N
MW194.23 g/mol
LogP0.96
Rot. Bonds5

About 4-[3-(dimethylamino)propanoyl]-1H-pyrrole-2-carbaldehyde

4-[3-(dimethylamino)propanoyl]-1H-pyrrole-2-carbaldehyde (PubChem CID 82401238) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propanoyl]-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name4-[3-(dimethylamino)propanoyl]-1H-pyrrole-2-carbaldehyde
PubChem CID82401238
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name4-[3-(dimethylamino)propanoyl]-1H-pyrrole-2-carbaldehyde
SMILESCN(C)CCC(=O)c1c[nH]c(C=O)c1
InChIInChI=1S/C10H14N2O2/c1-12(2)4-3-10(14)8-5-9(7-13)11-6-8/h5-7,11H,3-4H2,1-2H3
InChIKeyYTLHPWYEOYDBKF-UHFFFAOYSA-N
XLogP0.96
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.96
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 4-[3-(dimethylamino)propanoyl]-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 4-[3-(dimethylamino)propanoyl]-1H-pyrrole-2-carbaldehyde (CID 82401238) is 4-[3-(dimethylamino)propanoyl]-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 4-[3-(dimethylamino)propanoyl]-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 4-[3-(dimethylamino)propanoyl]-1H-pyrrole-2-carbaldehyde is CN(C)CCC(=O)c1c[nH]c(C=O)c1.
What is the InChIKey of 4-[3-(dimethylamino)propanoyl]-1H-pyrrole-2-carbaldehyde?
The InChIKey is YTLHPWYEOYDBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-12(2)4-3-10(14)8-5-9(7-13)11-6-8/h5-7,11H,3-4H2,1-2H3.
What are the key properties of 4-[3-(dimethylamino)propanoyl]-1H-pyrrole-2-carbaldehyde?
4-[3-(dimethylamino)propanoyl]-1H-pyrrole-2-carbaldehyde has a molecular weight of 194.23 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propanoyl]-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 82401238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).