[(2S)-1-(4-bromohexa-2,4-dienyl)pyrrolidin-2-yl]methanol

C11H18BrNO — CID 71346893

IUPAC[(2S)-1-(4-bromohexa-2,4-dienyl)pyrrolidin-2-yl]methanol
SMILESCC=C(Br)C=CCN1CCC[C@H]1CO
InChIInChI=1S/C11H18BrNO/c1-2-10(12)5-3-7-13-8-4-6-11(13)9-14/h2-3,5,11,14H,4,6-9H2,1H3/t11-/m0/s1
InChIKeyXJCMZEXQHMQBLT-NSHDSACASA-N
MW260.17 g/mol
LogP2.30
Rot. Bonds4

About [(2S)-1-(4-bromohexa-2,4-dienyl)pyrrolidin-2-yl]methanol

[(2S)-1-(4-bromohexa-2,4-dienyl)pyrrolidin-2-yl]methanol (PubChem CID 71346893) has the molecular formula C11H18BrNO and a molecular weight of 260.17 g/mol. Its IUPAC name is [(2S)-1-(4-bromohexa-2,4-dienyl)pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-(4-bromohexa-2,4-dienyl)pyrrolidin-2-yl]methanol
PubChem CID71346893
Molecular FormulaC11H18BrNO
Molecular Weight260.17 g/mol
Exact Mass259.06
IUPAC Name[(2S)-1-(4-bromohexa-2,4-dienyl)pyrrolidin-2-yl]methanol
SMILESCC=C(Br)C=CCN1CCC[C@H]1CO
InChIInChI=1S/C11H18BrNO/c1-2-10(12)5-3-7-13-8-4-6-11(13)9-14/h2-3,5,11,14H,4,6-9H2,1H3/t11-/m0/s1
InChIKeyXJCMZEXQHMQBLT-NSHDSACASA-N
XLogP2.30
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.17
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-bromohexa-2,4-dienyl)pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-(4-bromohexa-2,4-dienyl)pyrrolidin-2-yl]methanol (CID 71346893) is [(2S)-1-(4-bromohexa-2,4-dienyl)pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-(4-bromohexa-2,4-dienyl)pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-(4-bromohexa-2,4-dienyl)pyrrolidin-2-yl]methanol is CC=C(Br)C=CCN1CCC[C@H]1CO.
What is the InChIKey of [(2S)-1-(4-bromohexa-2,4-dienyl)pyrrolidin-2-yl]methanol?
The InChIKey is XJCMZEXQHMQBLT-NSHDSACASA-N. The full InChI is InChI=1S/C11H18BrNO/c1-2-10(12)5-3-7-13-8-4-6-11(13)9-14/h2-3,5,11,14H,4,6-9H2,1H3/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-bromohexa-2,4-dienyl)pyrrolidin-2-yl]methanol?
[(2S)-1-(4-bromohexa-2,4-dienyl)pyrrolidin-2-yl]methanol has a molecular weight of 260.17 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-bromohexa-2,4-dienyl)pyrrolidin-2-yl]methanol is sourced from PubChem (CID 71346893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).