molecular hydrogen;(3S)-5-oxopyrrolidine-3-carbaldehyde

C5H9NO2 — CID 143745892

IUPACmolecular hydrogen;(3S)-5-oxopyrrolidine-3-carbaldehyde
SMILESO=C[C@@H]1CNC(=O)C1.[H][H]
InChIInChI=1S/C5H7NO2.H2/c7-3-4-1-5(8)6-2-4;/h3-4H,1-2H2,(H,6,8);1H/t4-;/m0./s1
InChIKeyZZMIRUIHXBNHAI-WCCKRBBISA-N
MW115.13 g/mol
LogP-0.43
Rot. Bonds1

About molecular hydrogen;(3S)-5-oxopyrrolidine-3-carbaldehyde

molecular hydrogen;(3S)-5-oxopyrrolidine-3-carbaldehyde (PubChem CID 143745892) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is molecular hydrogen;(3S)-5-oxopyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Namemolecular hydrogen;(3S)-5-oxopyrrolidine-3-carbaldehyde
PubChem CID143745892
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC Namemolecular hydrogen;(3S)-5-oxopyrrolidine-3-carbaldehyde
SMILESO=C[C@@H]1CNC(=O)C1.[H][H]
InChIInChI=1S/C5H7NO2.H2/c7-3-4-1-5(8)6-2-4;/h3-4H,1-2H2,(H,6,8);1H/t4-;/m0./s1
InChIKeyZZMIRUIHXBNHAI-WCCKRBBISA-N
XLogP-0.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-oxopiperidine-3-carbaldehyde
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4-(2-phenylethenyl)pyrrolidin-2-one
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(4S)-4-sulfanylpyrrolidin-2-one
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CID 66603050
CID 66603050
(4R)-4-aminopyrrolidin-2-one;dihydrochloride
CID 121000296
(4S,5R)-4,5-dihydroxypiperidin-2-one
CID 57413174
(5R)-4,5-dimethylpiperidin-2-one
CID 55298895
1,2,3,4-tetrahydro-1,5-naphthyridine-3-carbaldehyde
CID 158019694
(4R)-4-methoxypyrrolidin-2-one
CID 67765203
(2R)-2,7-dimethyl-1,4-diazepan-5-one
CID 55300700
(4R,6R)-4,6-dimethylazepan-2-one
CID 12689794
(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 51000267

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;(3S)-5-oxopyrrolidine-3-carbaldehyde?
The IUPAC name of molecular hydrogen;(3S)-5-oxopyrrolidine-3-carbaldehyde (CID 143745892) is molecular hydrogen;(3S)-5-oxopyrrolidine-3-carbaldehyde.
What is the SMILES notation for molecular hydrogen;(3S)-5-oxopyrrolidine-3-carbaldehyde?
The canonical SMILES for molecular hydrogen;(3S)-5-oxopyrrolidine-3-carbaldehyde is O=C[C@@H]1CNC(=O)C1.[H][H].
What is the InChIKey of molecular hydrogen;(3S)-5-oxopyrrolidine-3-carbaldehyde?
The InChIKey is ZZMIRUIHXBNHAI-WCCKRBBISA-N. The full InChI is InChI=1S/C5H7NO2.H2/c7-3-4-1-5(8)6-2-4;/h3-4H,1-2H2,(H,6,8);1H/t4-;/m0./s1.
What are the key properties of molecular hydrogen;(3S)-5-oxopyrrolidine-3-carbaldehyde?
molecular hydrogen;(3S)-5-oxopyrrolidine-3-carbaldehyde has a molecular weight of 115.13 g/mol, XLogP of -0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;(3S)-5-oxopyrrolidine-3-carbaldehyde is sourced from PubChem (CID 143745892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).