ethene;molecular hydrogen;pyrrolidin-3-one

C6H13NO — CID 171796444

IUPACethene;molecular hydrogen;pyrrolidin-3-one
SMILESC=C.O=C1CCNC1.[H][H]
InChIInChI=1S/C4H7NO.C2H4.H2/c6-4-1-2-5-3-4;1-2;/h5H,1-3H2;1-2H2;1H
InChIKeyZTVKJMFYNPOBIR-UHFFFAOYSA-N
MW115.18 g/mol
LogP0.60
Rot. Bonds

About ethene;molecular hydrogen;pyrrolidin-3-one

ethene;molecular hydrogen;pyrrolidin-3-one (PubChem CID 171796444) has the molecular formula C6H13NO and a molecular weight of 115.18 g/mol. Its IUPAC name is ethene;molecular hydrogen;pyrrolidin-3-one.

Molecular Properties

Compound Nameethene;molecular hydrogen;pyrrolidin-3-one
PubChem CID171796444
Molecular FormulaC6H13NO
Molecular Weight115.18 g/mol
Exact Mass115.10
IUPAC Nameethene;molecular hydrogen;pyrrolidin-3-one
SMILESC=C.O=C1CCNC1.[H][H]
InChIInChI=1S/C4H7NO.C2H4.H2/c6-4-1-2-5-3-4;1-2;/h5H,1-3H2;1-2H2;1H
InChIKeyZTVKJMFYNPOBIR-UHFFFAOYSA-N
XLogP0.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethene;molecular hydrogen;pyrrolidin-3-one?
The IUPAC name of ethene;molecular hydrogen;pyrrolidin-3-one (CID 171796444) is ethene;molecular hydrogen;pyrrolidin-3-one.
What is the SMILES notation for ethene;molecular hydrogen;pyrrolidin-3-one?
The canonical SMILES for ethene;molecular hydrogen;pyrrolidin-3-one is C=C.O=C1CCNC1.[H][H].
What is the InChIKey of ethene;molecular hydrogen;pyrrolidin-3-one?
The InChIKey is ZTVKJMFYNPOBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO.C2H4.H2/c6-4-1-2-5-3-4;1-2;/h5H,1-3H2;1-2H2;1H.
What are the key properties of ethene;molecular hydrogen;pyrrolidin-3-one?
ethene;molecular hydrogen;pyrrolidin-3-one has a molecular weight of 115.18 g/mol, XLogP of 0.60, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;molecular hydrogen;pyrrolidin-3-one is sourced from PubChem (CID 171796444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).