(5S)-1-[(E)-2-bromonon-2-enyl]-5-(3-hydroxyprop-1-en-2-yl)pyrrolidin-2-one

C16H26BrNO2 — CID 10497599

IUPAC(5S)-1-[(E)-2-bromonon-2-enyl]-5-(3-hydroxyprop-1-en-2-yl)pyrrolidin-2-one
SMILESC=C(CO)[C@@H]1CCC(=O)N1C/C(Br)=C\CCCCCC
InChIInChI=1S/C16H26BrNO2/c1-3-4-5-6-7-8-14(17)11-18-15(13(2)12-19)9-10-16(18)20/h8,15,19H,2-7,9-12H2,1H3/b14-8+/t15-/m0/s1
InChIKeyNHDVJQRTYDKBFQ-NHXNDTTKSA-N
MW344.29 g/mol
LogP3.78
Rot. Bonds9

About (5S)-1-[(E)-2-bromonon-2-enyl]-5-(3-hydroxyprop-1-en-2-yl)pyrrolidin-2-one

(5S)-1-[(E)-2-bromonon-2-enyl]-5-(3-hydroxyprop-1-en-2-yl)pyrrolidin-2-one (PubChem CID 10497599) has the molecular formula C16H26BrNO2 and a molecular weight of 344.29 g/mol. Its IUPAC name is (5S)-1-[(E)-2-bromonon-2-enyl]-5-(3-hydroxyprop-1-en-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-[(E)-2-bromonon-2-enyl]-5-(3-hydroxyprop-1-en-2-yl)pyrrolidin-2-one
PubChem CID10497599
Molecular FormulaC16H26BrNO2
Molecular Weight344.29 g/mol
Exact Mass343.11
IUPAC Name(5S)-1-[(E)-2-bromonon-2-enyl]-5-(3-hydroxyprop-1-en-2-yl)pyrrolidin-2-one
SMILESC=C(CO)[C@@H]1CCC(=O)N1C/C(Br)=C\CCCCCC
InChIInChI=1S/C16H26BrNO2/c1-3-4-5-6-7-8-14(17)11-18-15(13(2)12-19)9-10-16(18)20/h8,15,19H,2-7,9-12H2,1H3/b14-8+/t15-/m0/s1
InChIKeyNHDVJQRTYDKBFQ-NHXNDTTKSA-N
XLogP3.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-Methylol-1,2,5,8-tetrahydropyrrolizin-3-one
CID 11073622
(5R)-1-but-2-enyl-5-[(E)-3-hydroxyoct-1-enyl]pyrrolidin-2-one
CID 141060676
(5R)-1-[(Z)-but-2-enyl]-5-[(E)-3-hydroxyoct-1-enyl]pyrrolidin-2-one
CID 141060677
(5R)-1-[(Z)-4-hydroxybut-2-enyl]-5-[(E)-3-hydroxyoct-1-enyl]pyrrolidin-2-one
CID 173218701
1-[(Z)-4-hydroxybut-2-enyl]-5-[(E,3R)-3-hydroxyoct-1-enyl]pyrrolidin-2-one
CID 173218702
(8S)-7-(hydroxymethyl)-1,2,5,8-tetrahydropyrrolizin-3-one
CID 10877326
2-[(2S)-1-[(E)-2-bromonon-2-enyl]-5-oxopyrrolidin-2-yl]prop-2-enyl acetate
CID 102300167
8-(1-hydroxybutyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one
CID 121001969

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(E)-2-bromonon-2-enyl]-5-(3-hydroxyprop-1-en-2-yl)pyrrolidin-2-one?
The IUPAC name of (5S)-1-[(E)-2-bromonon-2-enyl]-5-(3-hydroxyprop-1-en-2-yl)pyrrolidin-2-one (CID 10497599) is (5S)-1-[(E)-2-bromonon-2-enyl]-5-(3-hydroxyprop-1-en-2-yl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-[(E)-2-bromonon-2-enyl]-5-(3-hydroxyprop-1-en-2-yl)pyrrolidin-2-one?
The canonical SMILES for (5S)-1-[(E)-2-bromonon-2-enyl]-5-(3-hydroxyprop-1-en-2-yl)pyrrolidin-2-one is C=C(CO)[C@@H]1CCC(=O)N1C/C(Br)=C\CCCCCC.
What is the InChIKey of (5S)-1-[(E)-2-bromonon-2-enyl]-5-(3-hydroxyprop-1-en-2-yl)pyrrolidin-2-one?
The InChIKey is NHDVJQRTYDKBFQ-NHXNDTTKSA-N. The full InChI is InChI=1S/C16H26BrNO2/c1-3-4-5-6-7-8-14(17)11-18-15(13(2)12-19)9-10-16(18)20/h8,15,19H,2-7,9-12H2,1H3/b14-8+/t15-/m0/s1.
What are the key properties of (5S)-1-[(E)-2-bromonon-2-enyl]-5-(3-hydroxyprop-1-en-2-yl)pyrrolidin-2-one?
(5S)-1-[(E)-2-bromonon-2-enyl]-5-(3-hydroxyprop-1-en-2-yl)pyrrolidin-2-one has a molecular weight of 344.29 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(E)-2-bromonon-2-enyl]-5-(3-hydroxyprop-1-en-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 10497599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).