2-bromoethyl propan-2-yl carbonate

C6H11BrO3 — CID 103970527

IUPAC2-bromoethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCCBr
InChIInChI=1S/C6H11BrO3/c1-5(2)10-6(8)9-4-3-7/h5H,3-4H2,1-2H3
InChIKeyCVPKVOIYFXKSCA-UHFFFAOYSA-N
MW211.05 g/mol
LogP1.94
Rot. Bonds3

About 2-bromoethyl propan-2-yl carbonate

2-bromoethyl propan-2-yl carbonate (PubChem CID 103970527) has the molecular formula C6H11BrO3 and a molecular weight of 211.05 g/mol. Its IUPAC name is 2-bromoethyl propan-2-yl carbonate.

Molecular Properties

Compound Name2-bromoethyl propan-2-yl carbonate
PubChem CID103970527
Molecular FormulaC6H11BrO3
Molecular Weight211.05 g/mol
Exact Mass209.99
IUPAC Name2-bromoethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCCBr
InChIInChI=1S/C6H11BrO3/c1-5(2)10-6(8)9-4-3-7/h5H,3-4H2,1-2H3
InChIKeyCVPKVOIYFXKSCA-UHFFFAOYSA-N
XLogP1.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.05
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-(2-propan-2-yloxycarbonyloxyethylsulfonyl)ethyl carbonate
CID 90011533
6-chlorohexyl propan-2-yl carbonate
CID 107708041
8-methylnonyl propan-2-yl carbonate
CID 174595196
2-bromoethyl tert-butyl carbonate
CID 165178852
4-oxo-4-(2-propan-2-yloxycarbonyloxyethoxy)but-2-enoic acid
CID 91591713
2-bromoethyl 2-prop-2-enoyloxypropanoate
CID 121344446
fluoromethyl-methyl-(2-propan-2-yloxycarbonyloxyethyl)azanium
CID 170721367
methane;methoxymethyl propan-2-yl carbonate
CID 158647197
propan-2-yl 3-bromo-2-methylpropanoate
CID 12966121
propan-2-yl (propan-2-ylamino)methyl carbonate
CID 59502371
(E)-2-(2-propan-2-yloxycarbonyloxyethyl)but-2-enedioic acid
CID 141375851
(1-hydroxycyclopropyl)methyl propan-2-yl carbonate
CID 141497433

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl propan-2-yl carbonate?
The IUPAC name of 2-bromoethyl propan-2-yl carbonate (CID 103970527) is 2-bromoethyl propan-2-yl carbonate.
What is the SMILES notation for 2-bromoethyl propan-2-yl carbonate?
The canonical SMILES for 2-bromoethyl propan-2-yl carbonate is CC(C)OC(=O)OCCBr.
What is the InChIKey of 2-bromoethyl propan-2-yl carbonate?
The InChIKey is CVPKVOIYFXKSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrO3/c1-5(2)10-6(8)9-4-3-7/h5H,3-4H2,1-2H3.
What are the key properties of 2-bromoethyl propan-2-yl carbonate?
2-bromoethyl propan-2-yl carbonate has a molecular weight of 211.05 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl propan-2-yl carbonate is sourced from PubChem (CID 103970527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).