(2S)-1-methyl-2,5-dihydropyrrole-2-carbaldehyde

C6H9NO — CID 135189808

IUPAC(2S)-1-methyl-2,5-dihydropyrrole-2-carbaldehyde
SMILESCN1CC=C[C@H]1C=O
InChIInChI=1S/C6H9NO/c1-7-4-2-3-6(7)5-8/h2-3,5-6H,4H2,1H3/t6-/m0/s1
InChIKeyBIRKIBNBUIAERI-LURJTMIESA-N
MW111.14 g/mol
LogP0.06
Rot. Bonds1

About (2S)-1-methyl-2,5-dihydropyrrole-2-carbaldehyde

(2S)-1-methyl-2,5-dihydropyrrole-2-carbaldehyde (PubChem CID 135189808) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is (2S)-1-methyl-2,5-dihydropyrrole-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-1-methyl-2,5-dihydropyrrole-2-carbaldehyde
PubChem CID135189808
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name(2S)-1-methyl-2,5-dihydropyrrole-2-carbaldehyde
SMILESCN1CC=C[C@H]1C=O
InChIInChI=1S/C6H9NO/c1-7-4-2-3-6(7)5-8/h2-3,5-6H,4H2,1H3/t6-/m0/s1
InChIKeyBIRKIBNBUIAERI-LURJTMIESA-N
XLogP0.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 50.06
H-Bond Donors ≤ 50
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)-1-methyl-2,5-dihydropyrrole-2-carbaldehyde?
The IUPAC name of (2S)-1-methyl-2,5-dihydropyrrole-2-carbaldehyde (CID 135189808) is (2S)-1-methyl-2,5-dihydropyrrole-2-carbaldehyde.
What is the SMILES notation for (2S)-1-methyl-2,5-dihydropyrrole-2-carbaldehyde?
The canonical SMILES for (2S)-1-methyl-2,5-dihydropyrrole-2-carbaldehyde is CN1CC=C[C@H]1C=O.
What is the InChIKey of (2S)-1-methyl-2,5-dihydropyrrole-2-carbaldehyde?
The InChIKey is BIRKIBNBUIAERI-LURJTMIESA-N. The full InChI is InChI=1S/C6H9NO/c1-7-4-2-3-6(7)5-8/h2-3,5-6H,4H2,1H3/t6-/m0/s1.
What are the key properties of (2S)-1-methyl-2,5-dihydropyrrole-2-carbaldehyde?
(2S)-1-methyl-2,5-dihydropyrrole-2-carbaldehyde has a molecular weight of 111.14 g/mol, XLogP of 0.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methyl-2,5-dihydropyrrole-2-carbaldehyde is sourced from PubChem (CID 135189808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).