2-[1-(2-aminoethyl)pyrrol-2-yl]-2-oxoacetaldehyde

C8H10N2O2 — CID 175292162

IUPAC2-[1-(2-aminoethyl)pyrrol-2-yl]-2-oxoacetaldehyde
SMILESNCCn1cccc1C(=O)C=O
InChIInChI=1S/C8H10N2O2/c9-3-5-10-4-1-2-7(10)8(12)6-11/h1-2,4,6H,3,5,9H2
InChIKeyBRPQFRKXYBZPAQ-UHFFFAOYSA-N
MW166.18 g/mol
LogP-0.17
Rot. Bonds4

About 2-[1-(2-aminoethyl)pyrrol-2-yl]-2-oxoacetaldehyde

2-[1-(2-aminoethyl)pyrrol-2-yl]-2-oxoacetaldehyde (PubChem CID 175292162) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 2-[1-(2-aminoethyl)pyrrol-2-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[1-(2-aminoethyl)pyrrol-2-yl]-2-oxoacetaldehyde
PubChem CID175292162
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name2-[1-(2-aminoethyl)pyrrol-2-yl]-2-oxoacetaldehyde
SMILESNCCn1cccc1C(=O)C=O
InChIInChI=1S/C8H10N2O2/c9-3-5-10-4-1-2-7(10)8(12)6-11/h1-2,4,6H,3,5,9H2
InChIKeyBRPQFRKXYBZPAQ-UHFFFAOYSA-N
XLogP-0.17
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-aminoethyl)pyrrol-2-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[1-(2-aminoethyl)pyrrol-2-yl]-2-oxoacetaldehyde (CID 175292162) is 2-[1-(2-aminoethyl)pyrrol-2-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[1-(2-aminoethyl)pyrrol-2-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[1-(2-aminoethyl)pyrrol-2-yl]-2-oxoacetaldehyde is NCCn1cccc1C(=O)C=O.
What is the InChIKey of 2-[1-(2-aminoethyl)pyrrol-2-yl]-2-oxoacetaldehyde?
The InChIKey is BRPQFRKXYBZPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c9-3-5-10-4-1-2-7(10)8(12)6-11/h1-2,4,6H,3,5,9H2.
What are the key properties of 2-[1-(2-aminoethyl)pyrrol-2-yl]-2-oxoacetaldehyde?
2-[1-(2-aminoethyl)pyrrol-2-yl]-2-oxoacetaldehyde has a molecular weight of 166.18 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-aminoethyl)pyrrol-2-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 175292162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).