1-[2-(methylamino)acetyl]-2,5-dihydropyrrole-2-carbaldehyde

C8H12N2O2 — CID 20648600

IUPAC1-[2-(methylamino)acetyl]-2,5-dihydropyrrole-2-carbaldehyde
SMILESCNCC(=O)N1CC=CC1C=O
InChIInChI=1S/C8H12N2O2/c1-9-5-8(12)10-4-2-3-7(10)6-11/h2-3,6-7,9H,4-5H2,1H3
InChIKeyAHSMNSFQCRDQDE-UHFFFAOYSA-N
MW168.20 g/mol
LogP-0.83
Rot. Bonds3

About 1-[2-(methylamino)acetyl]-2,5-dihydropyrrole-2-carbaldehyde

1-[2-(methylamino)acetyl]-2,5-dihydropyrrole-2-carbaldehyde (PubChem CID 20648600) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 1-[2-(methylamino)acetyl]-2,5-dihydropyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-[2-(methylamino)acetyl]-2,5-dihydropyrrole-2-carbaldehyde
PubChem CID20648600
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name1-[2-(methylamino)acetyl]-2,5-dihydropyrrole-2-carbaldehyde
SMILESCNCC(=O)N1CC=CC1C=O
InChIInChI=1S/C8H12N2O2/c1-9-5-8(12)10-4-2-3-7(10)6-11/h2-3,6-7,9H,4-5H2,1H3
InChIKeyAHSMNSFQCRDQDE-UHFFFAOYSA-N
XLogP-0.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-formyl-1-[2-(methylamino)acetyl]pyrrolidine-2-carbonitrile
CID 167446415
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(methylamino)ethanone
CID 107220659
2-(methylamino)-1-pyrrol-1-ylethanone
CID 141121778
2-(methylamino)-1-(2-methylpiperidin-1-yl)ethanone
CID 24702742
7-[2-(methylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 169199152
(2S)-1-[2-(methylamino)acetyl]-4-oxopyrrolidine-2-carboxamide
CID 143329837
1-[2-(methoxymethyl)piperidin-1-yl]-2-(methylamino)ethanone
CID 83624640
1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,5-dihydropyrrole-2-carboxylic acid
CID 20623016
2-(methylamino)-1-(3-methylmorpholin-4-yl)ethanone
CID 43542226
2-[1-[2-(methylamino)acetyl]piperidin-2-yl]acetamide;hydrochloride
CID 119756579
2-(methylamino)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanone
CID 121202011
ethane;formic acid;2-(methylamino)-1-pyrrolidin-1-ylethanone;propane
CID 144680009

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylamino)acetyl]-2,5-dihydropyrrole-2-carbaldehyde?
The IUPAC name of 1-[2-(methylamino)acetyl]-2,5-dihydropyrrole-2-carbaldehyde (CID 20648600) is 1-[2-(methylamino)acetyl]-2,5-dihydropyrrole-2-carbaldehyde.
What is the SMILES notation for 1-[2-(methylamino)acetyl]-2,5-dihydropyrrole-2-carbaldehyde?
The canonical SMILES for 1-[2-(methylamino)acetyl]-2,5-dihydropyrrole-2-carbaldehyde is CNCC(=O)N1CC=CC1C=O.
What is the InChIKey of 1-[2-(methylamino)acetyl]-2,5-dihydropyrrole-2-carbaldehyde?
The InChIKey is AHSMNSFQCRDQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-9-5-8(12)10-4-2-3-7(10)6-11/h2-3,6-7,9H,4-5H2,1H3.
What are the key properties of 1-[2-(methylamino)acetyl]-2,5-dihydropyrrole-2-carbaldehyde?
1-[2-(methylamino)acetyl]-2,5-dihydropyrrole-2-carbaldehyde has a molecular weight of 168.20 g/mol, XLogP of -0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylamino)acetyl]-2,5-dihydropyrrole-2-carbaldehyde is sourced from PubChem (CID 20648600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).