1-(3-bromopyrrolidin-1-yl)-2-ethylhexan-1-one

C12H22BrNO — CID 80677700

IUPAC1-(3-bromopyrrolidin-1-yl)-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)N1CCC(Br)C1
InChIInChI=1S/C12H22BrNO/c1-3-5-6-10(4-2)12(15)14-8-7-11(13)9-14/h10-11H,3-9H2,1-2H3
InChIKeyVFRFERHAIPFWTA-UHFFFAOYSA-N
MW276.22 g/mol
LogP3.20
Rot. Bonds5

About 1-(3-bromopyrrolidin-1-yl)-2-ethylhexan-1-one

1-(3-bromopyrrolidin-1-yl)-2-ethylhexan-1-one (PubChem CID 80677700) has the molecular formula C12H22BrNO and a molecular weight of 276.22 g/mol. Its IUPAC name is 1-(3-bromopyrrolidin-1-yl)-2-ethylhexan-1-one.

Molecular Properties

Compound Name1-(3-bromopyrrolidin-1-yl)-2-ethylhexan-1-one
PubChem CID80677700
Molecular FormulaC12H22BrNO
Molecular Weight276.22 g/mol
Exact Mass275.09
IUPAC Name1-(3-bromopyrrolidin-1-yl)-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)N1CCC(Br)C1
InChIInChI=1S/C12H22BrNO/c1-3-5-6-10(4-2)12(15)14-8-7-11(13)9-14/h10-11H,3-9H2,1-2H3
InChIKeyVFRFERHAIPFWTA-UHFFFAOYSA-N
XLogP3.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-1-(4-hydroxypiperidin-1-yl)hexan-1-one
CID 43417122
2-ethyl-1-(3-hydroxyazetidin-1-yl)hexan-1-one
CID 63106212
2-ethyl-1-[4-(methylamino)piperidin-1-yl]hexan-1-one
CID 60818218
1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-ethylhexan-1-one
CID 114960563
1-[3-(2-aminoethyl)pyrrolidin-1-yl]-2-ethylhexan-1-one
CID 114802168
2-ethyl-1-[3-methyl-4-(methylamino)piperidin-1-yl]hexan-1-one
CID 114498212
1-(4-acetylpiperazin-1-yl)-2-ethylhexan-1-one
CID 145133773
2-ethyl-1-[3-(hydroxymethyl)piperidin-1-yl]hexan-1-one
CID 43422444
[1-(2-ethylhexanoyl)piperidin-4-yl]methanesulfonamide
CID 56786895
2-ethyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]hexan-1-one
CID 62372858
1-(3,5-dimethylpiperazin-1-yl)-2-ethylhexan-1-one
CID 63873271
(2R)-1-(4-benzylpiperidin-1-yl)-2-ethylhexan-1-one
CID 40537850

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopyrrolidin-1-yl)-2-ethylhexan-1-one?
The IUPAC name of 1-(3-bromopyrrolidin-1-yl)-2-ethylhexan-1-one (CID 80677700) is 1-(3-bromopyrrolidin-1-yl)-2-ethylhexan-1-one.
What is the SMILES notation for 1-(3-bromopyrrolidin-1-yl)-2-ethylhexan-1-one?
The canonical SMILES for 1-(3-bromopyrrolidin-1-yl)-2-ethylhexan-1-one is CCCCC(CC)C(=O)N1CCC(Br)C1.
What is the InChIKey of 1-(3-bromopyrrolidin-1-yl)-2-ethylhexan-1-one?
The InChIKey is VFRFERHAIPFWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO/c1-3-5-6-10(4-2)12(15)14-8-7-11(13)9-14/h10-11H,3-9H2,1-2H3.
What are the key properties of 1-(3-bromopyrrolidin-1-yl)-2-ethylhexan-1-one?
1-(3-bromopyrrolidin-1-yl)-2-ethylhexan-1-one has a molecular weight of 276.22 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopyrrolidin-1-yl)-2-ethylhexan-1-one is sourced from PubChem (CID 80677700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).