(2S)-2,5-dihydro-1H-pyrrole-2-carbaldehyde;ethane

C7H13NO — CID 153353430

IUPAC(2S)-2,5-dihydro-1H-pyrrole-2-carbaldehyde;ethane
SMILESCC.O=C[C@@H]1C=CCN1
InChIInChI=1S/C5H7NO.C2H6/c7-4-5-2-1-3-6-5;1-2/h1-2,4-6H,3H2;1-2H3/t5-;/m0./s1
InChIKeyGGFSPAOITNNYHT-JEDNCBNOSA-N
MW127.19 g/mol
LogP0.74
Rot. Bonds1

About (2S)-2,5-dihydro-1H-pyrrole-2-carbaldehyde;ethane

(2S)-2,5-dihydro-1H-pyrrole-2-carbaldehyde;ethane (PubChem CID 153353430) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is (2S)-2,5-dihydro-1H-pyrrole-2-carbaldehyde;ethane.

Molecular Properties

Compound Name(2S)-2,5-dihydro-1H-pyrrole-2-carbaldehyde;ethane
PubChem CID153353430
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name(2S)-2,5-dihydro-1H-pyrrole-2-carbaldehyde;ethane
SMILESCC.O=C[C@@H]1C=CCN1
InChIInChI=1S/C5H7NO.C2H6/c7-4-5-2-1-3-6-5;1-2/h1-2,4-6H,3H2;1-2H3/t5-;/m0./s1
InChIKeyGGFSPAOITNNYHT-JEDNCBNOSA-N
XLogP0.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,5-dihydro-1H-pyrrole-2-carbaldehyde;ethane?
The IUPAC name of (2S)-2,5-dihydro-1H-pyrrole-2-carbaldehyde;ethane (CID 153353430) is (2S)-2,5-dihydro-1H-pyrrole-2-carbaldehyde;ethane.
What is the SMILES notation for (2S)-2,5-dihydro-1H-pyrrole-2-carbaldehyde;ethane?
The canonical SMILES for (2S)-2,5-dihydro-1H-pyrrole-2-carbaldehyde;ethane is CC.O=C[C@@H]1C=CCN1.
What is the InChIKey of (2S)-2,5-dihydro-1H-pyrrole-2-carbaldehyde;ethane?
The InChIKey is GGFSPAOITNNYHT-JEDNCBNOSA-N. The full InChI is InChI=1S/C5H7NO.C2H6/c7-4-5-2-1-3-6-5;1-2/h1-2,4-6H,3H2;1-2H3/t5-;/m0./s1.
What are the key properties of (2S)-2,5-dihydro-1H-pyrrole-2-carbaldehyde;ethane?
(2S)-2,5-dihydro-1H-pyrrole-2-carbaldehyde;ethane has a molecular weight of 127.19 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,5-dihydro-1H-pyrrole-2-carbaldehyde;ethane is sourced from PubChem (CID 153353430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).