1-bromopropan-2-yl 2-methylprop-2-enoate

C7H11BrO2 — CID 139798339

IUPAC1-bromopropan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)CBr
InChIInChI=1S/C7H11BrO2/c1-5(2)7(9)10-6(3)4-8/h6H,1,4H2,2-3H3
InChIKeyRIUVMCXQXFIDPI-UHFFFAOYSA-N
MW207.07 g/mol
LogP1.89
Rot. Bonds3

About 1-bromopropan-2-yl 2-methylprop-2-enoate

1-bromopropan-2-yl 2-methylprop-2-enoate (PubChem CID 139798339) has the molecular formula C7H11BrO2 and a molecular weight of 207.07 g/mol. Its IUPAC name is 1-bromopropan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-bromopropan-2-yl 2-methylprop-2-enoate
PubChem CID139798339
Molecular FormulaC7H11BrO2
Molecular Weight207.07 g/mol
Exact Mass205.99
IUPAC Name1-bromopropan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)CBr
InChIInChI=1S/C7H11BrO2/c1-5(2)7(9)10-6(3)4-8/h6H,1,4H2,2-3H3
InChIKeyRIUVMCXQXFIDPI-UHFFFAOYSA-N
XLogP1.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.07
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromopropan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 1-bromopropan-2-yl 2-methylprop-2-enoate (CID 139798339) is 1-bromopropan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1-bromopropan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 1-bromopropan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)CBr.
What is the InChIKey of 1-bromopropan-2-yl 2-methylprop-2-enoate?
The InChIKey is RIUVMCXQXFIDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrO2/c1-5(2)7(9)10-6(3)4-8/h6H,1,4H2,2-3H3.
What are the key properties of 1-bromopropan-2-yl 2-methylprop-2-enoate?
1-bromopropan-2-yl 2-methylprop-2-enoate has a molecular weight of 207.07 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromopropan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 139798339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).