2-(1-bromo-2-methylbutyl)oxirane

C7H13BrO — CID 139703846

IUPAC2-(1-bromo-2-methylbutyl)oxirane
SMILESCCC(C)C(Br)C1CO1
InChIInChI=1S/C7H13BrO/c1-3-5(2)7(8)6-4-9-6/h5-7H,3-4H2,1-2H3
InChIKeyNWWSEWMKMGRQDW-UHFFFAOYSA-N
MW193.08 g/mol
LogP2.19
Rot. Bonds3

About 2-(1-bromo-2-methylbutyl)oxirane

2-(1-bromo-2-methylbutyl)oxirane (PubChem CID 139703846) has the molecular formula C7H13BrO and a molecular weight of 193.08 g/mol. Its IUPAC name is 2-(1-bromo-2-methylbutyl)oxirane.

Molecular Properties

Compound Name2-(1-bromo-2-methylbutyl)oxirane
PubChem CID139703846
Molecular FormulaC7H13BrO
Molecular Weight193.08 g/mol
Exact Mass192.01
IUPAC Name2-(1-bromo-2-methylbutyl)oxirane
SMILESCCC(C)C(Br)C1CO1
InChIInChI=1S/C7H13BrO/c1-3-5(2)7(8)6-4-9-6/h5-7H,3-4H2,1-2H3
InChIKeyNWWSEWMKMGRQDW-UHFFFAOYSA-N
XLogP2.19
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.08
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(1R)-1-bromopropyl]oxirane
CID 86648813
2-(1-fluoro-2-methylbutyl)oxirane
CID 139703850
2-butan-2-yloxirane;methane
CID 161408982
2-pentan-3-yloxirane
CID 22563957
2-[1-[2-[1-(oxiran-2-yl)ethoxy]ethoxy]ethyl]oxirane
CID 87443320
2-(3,5-dimethylheptan-2-yl)oxirane
CID 90970634
(2R,3S)-2-[(2R)-oxiran-2-yl]pentan-3-ol
CID 175884544
2-[butoxy(oxiran-2-yl)methyl]oxirane
CID 146313335
(2R)-2-[(2R)-1-methoxypropan-2-yl]oxirane
CID 123779064
(2R)-2-[(1R)-1-methoxyethyl]oxirane
CID 124579088
(2S)-2-[(1R)-1-(2-methylpropoxy)ethyl]oxirane
CID 129452603
2-(1-bromoethoxymethyl)oxirane
CID 20568723

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromo-2-methylbutyl)oxirane?
The IUPAC name of 2-(1-bromo-2-methylbutyl)oxirane (CID 139703846) is 2-(1-bromo-2-methylbutyl)oxirane.
What is the SMILES notation for 2-(1-bromo-2-methylbutyl)oxirane?
The canonical SMILES for 2-(1-bromo-2-methylbutyl)oxirane is CCC(C)C(Br)C1CO1.
What is the InChIKey of 2-(1-bromo-2-methylbutyl)oxirane?
The InChIKey is NWWSEWMKMGRQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO/c1-3-5(2)7(8)6-4-9-6/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-(1-bromo-2-methylbutyl)oxirane?
2-(1-bromo-2-methylbutyl)oxirane has a molecular weight of 193.08 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromo-2-methylbutyl)oxirane is sourced from PubChem (CID 139703846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).