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

C16H25BrClNO — CID 10808666

IUPAC(5S)-1-[(E)-2-bromonon-2-enyl]-5-(3-chloroprop-1-en-2-yl)pyrrolidin-2-one
SMILESC=C(CCl)[C@@H]1CCC(=O)N1C/C(Br)=C\CCCCCC
InChIInChI=1S/C16H25BrClNO/c1-3-4-5-6-7-8-14(17)12-19-15(13(2)11-18)9-10-16(19)20/h8,15H,2-7,9-12H2,1H3/b14-8+/t15-/m0/s1
InChIKeyMHXYUBRKAJSMEM-NHXNDTTKSA-N
MW362.74 g/mol
LogP5.02
Rot. Bonds9

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

(5S)-1-[(E)-2-bromonon-2-enyl]-5-(3-chloroprop-1-en-2-yl)pyrrolidin-2-one (PubChem CID 10808666) has the molecular formula C16H25BrClNO and a molecular weight of 362.74 g/mol. Its IUPAC name is (5S)-1-[(E)-2-bromonon-2-enyl]-5-(3-chloroprop-1-en-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-[(E)-2-bromonon-2-enyl]-5-(3-chloroprop-1-en-2-yl)pyrrolidin-2-one
PubChem CID10808666
Molecular FormulaC16H25BrClNO
Molecular Weight362.74 g/mol
Exact Mass361.08
IUPAC Name(5S)-1-[(E)-2-bromonon-2-enyl]-5-(3-chloroprop-1-en-2-yl)pyrrolidin-2-one
SMILESC=C(CCl)[C@@H]1CCC(=O)N1C/C(Br)=C\CCCCCC
InChIInChI=1S/C16H25BrClNO/c1-3-4-5-6-7-8-14(17)12-19-15(13(2)11-18)9-10-16(19)20/h8,15H,2-7,9-12H2,1H3/b14-8+/t15-/m0/s1
InChIKeyMHXYUBRKAJSMEM-NHXNDTTKSA-N
XLogP5.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.74
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5S)-1-[(Z)-2-bromohex-2-enyl]-5-prop-1-en-2-ylpyrrolidin-2-one
CID 10636921
(5S)-1-[(E)-2-bromonon-2-enyl]-5-prop-1-en-2-ylpyrrolidin-2-one
CID 10758637
5-[(E)-7-chlorohept-1-enyl]-1-propylpyrrolidin-2-one
CID 142840925

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(E)-2-bromonon-2-enyl]-5-(3-chloroprop-1-en-2-yl)pyrrolidin-2-one?
The IUPAC name of (5S)-1-[(E)-2-bromonon-2-enyl]-5-(3-chloroprop-1-en-2-yl)pyrrolidin-2-one (CID 10808666) is (5S)-1-[(E)-2-bromonon-2-enyl]-5-(3-chloroprop-1-en-2-yl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-[(E)-2-bromonon-2-enyl]-5-(3-chloroprop-1-en-2-yl)pyrrolidin-2-one?
The canonical SMILES for (5S)-1-[(E)-2-bromonon-2-enyl]-5-(3-chloroprop-1-en-2-yl)pyrrolidin-2-one is C=C(CCl)[C@@H]1CCC(=O)N1C/C(Br)=C\CCCCCC.
What is the InChIKey of (5S)-1-[(E)-2-bromonon-2-enyl]-5-(3-chloroprop-1-en-2-yl)pyrrolidin-2-one?
The InChIKey is MHXYUBRKAJSMEM-NHXNDTTKSA-N. The full InChI is InChI=1S/C16H25BrClNO/c1-3-4-5-6-7-8-14(17)12-19-15(13(2)11-18)9-10-16(19)20/h8,15H,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-chloroprop-1-en-2-yl)pyrrolidin-2-one?
(5S)-1-[(E)-2-bromonon-2-enyl]-5-(3-chloroprop-1-en-2-yl)pyrrolidin-2-one has a molecular weight of 362.74 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(E)-2-bromonon-2-enyl]-5-(3-chloroprop-1-en-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 10808666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).