2,5-dihydropyrrole-1-carbaldehyde;ethane

C7H13NO — CID 171103554

IUPAC2,5-dihydropyrrole-1-carbaldehyde;ethane
SMILESCC.O=CN1CC=CC1
InChIInChI=1S/C5H7NO.C2H6/c7-5-6-3-1-2-4-6;1-2/h1-2,5H,3-4H2;1-2H3
InChIKeyXAJIKXTYONKRJN-UHFFFAOYSA-N
MW127.19 g/mol
LogP1.04
Rot. Bonds1

About 2,5-dihydropyrrole-1-carbaldehyde;ethane

2,5-dihydropyrrole-1-carbaldehyde;ethane (PubChem CID 171103554) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 2,5-dihydropyrrole-1-carbaldehyde;ethane.

Molecular Properties

Compound Name2,5-dihydropyrrole-1-carbaldehyde;ethane
PubChem CID171103554
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name2,5-dihydropyrrole-1-carbaldehyde;ethane
SMILESCC.O=CN1CC=CC1
InChIInChI=1S/C5H7NO.C2H6/c7-5-6-3-1-2-4-6;1-2/h1-2,5H,3-4H2;1-2H3
InChIKeyXAJIKXTYONKRJN-UHFFFAOYSA-N
XLogP1.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2,5-dihydropyrrole-1-carbaldehyde;ethane?
The IUPAC name of 2,5-dihydropyrrole-1-carbaldehyde;ethane (CID 171103554) is 2,5-dihydropyrrole-1-carbaldehyde;ethane.
What is the SMILES notation for 2,5-dihydropyrrole-1-carbaldehyde;ethane?
The canonical SMILES for 2,5-dihydropyrrole-1-carbaldehyde;ethane is CC.O=CN1CC=CC1.
What is the InChIKey of 2,5-dihydropyrrole-1-carbaldehyde;ethane?
The InChIKey is XAJIKXTYONKRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO.C2H6/c7-5-6-3-1-2-4-6;1-2/h1-2,5H,3-4H2;1-2H3.
What are the key properties of 2,5-dihydropyrrole-1-carbaldehyde;ethane?
2,5-dihydropyrrole-1-carbaldehyde;ethane has a molecular weight of 127.19 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydropyrrole-1-carbaldehyde;ethane is sourced from PubChem (CID 171103554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).