ethane;1,4,4-trimethylpyrrolidin-2-one

C9H19NO — CID 171091773

IUPACethane;1,4,4-trimethylpyrrolidin-2-one
SMILESCC.CN1CC(C)(C)CC1=O
InChIInChI=1S/C7H13NO.C2H6/c1-7(2)4-6(9)8(3)5-7;1-2/h4-5H2,1-3H3;1-2H3
InChIKeyPVSMDAWGMVXYSQ-UHFFFAOYSA-N
MW157.26 g/mol
LogP1.90
Rot. Bonds

About ethane;1,4,4-trimethylpyrrolidin-2-one

ethane;1,4,4-trimethylpyrrolidin-2-one (PubChem CID 171091773) has the molecular formula C9H19NO and a molecular weight of 157.26 g/mol. Its IUPAC name is ethane;1,4,4-trimethylpyrrolidin-2-one.

Molecular Properties

Compound Nameethane;1,4,4-trimethylpyrrolidin-2-one
PubChem CID171091773
Molecular FormulaC9H19NO
Molecular Weight157.26 g/mol
Exact Mass157.15
IUPAC Nameethane;1,4,4-trimethylpyrrolidin-2-one
SMILESCC.CN1CC(C)(C)CC1=O
InChIInChI=1S/C7H13NO.C2H6/c1-7(2)4-6(9)8(3)5-7;1-2/h4-5H2,1-3H3;1-2H3
InChIKeyPVSMDAWGMVXYSQ-UHFFFAOYSA-N
XLogP1.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.26
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;1,4,4-trimethylpiperidin-2-one
CID 143025002
4-ethenyl-1-methyl-4-sulfanylpyrrolidin-2-one
CID 90168531
4,4-dimethyl-1-(1-sulfanylethyl)pyrrolidin-2-one
CID 167219015
1,6,6-trimethyl-1,3-diazepan-2-one
CID 147281307
8-amino-2-methyl-2-azaspiro[4.5]decan-3-one
CID 121206941
1-[[1-(bromomethyl)cyclopropyl]methyl]-4,4-dimethylpiperidine-2,6-dione
CID 65008469
4,4-dimethyl-1-phenacylpyrrolidin-2-one
CID 176908615
2,9-dimethyl-6-oxa-2,9-diazaspiro[4.5]decan-3-one
CID 91304398
(5R)-2-methyl-2,6-diazaspiro[4.5]decan-3-one
CID 125041552
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylpyrrolidin-2-one
CID 153401170
ethane;8-methyl-1,4-dioxa-8-azaspiro[4.5]decan-7-one
CID 144669099
4,4-dimethyl-1-phosphanylpiperidin-2-one
CID 143261416

Frequently Asked Questions

What is the IUPAC name of ethane;1,4,4-trimethylpyrrolidin-2-one?
The IUPAC name of ethane;1,4,4-trimethylpyrrolidin-2-one (CID 171091773) is ethane;1,4,4-trimethylpyrrolidin-2-one.
What is the SMILES notation for ethane;1,4,4-trimethylpyrrolidin-2-one?
The canonical SMILES for ethane;1,4,4-trimethylpyrrolidin-2-one is CC.CN1CC(C)(C)CC1=O.
What is the InChIKey of ethane;1,4,4-trimethylpyrrolidin-2-one?
The InChIKey is PVSMDAWGMVXYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO.C2H6/c1-7(2)4-6(9)8(3)5-7;1-2/h4-5H2,1-3H3;1-2H3.
What are the key properties of ethane;1,4,4-trimethylpyrrolidin-2-one?
ethane;1,4,4-trimethylpyrrolidin-2-one has a molecular weight of 157.26 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,4,4-trimethylpyrrolidin-2-one is sourced from PubChem (CID 171091773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).