propan-2-yl carbonobromidate

C4H7BrO2 — CID 54038908

IUPACpropan-2-yl carbonobromidate
SMILESCC(C)OC(=O)Br
InChIInChI=1S/C4H7BrO2/c1-3(2)7-4(5)6/h3H,1-2H3
InChIKeyLKYFCJNDMTXBKT-UHFFFAOYSA-N
MW167.00 g/mol
LogP1.93
Rot. Bonds1

About propan-2-yl carbonobromidate

propan-2-yl carbonobromidate (PubChem CID 54038908) has the molecular formula C4H7BrO2 and a molecular weight of 167.00 g/mol. Its IUPAC name is propan-2-yl carbonobromidate.

Molecular Properties

Compound Namepropan-2-yl carbonobromidate
PubChem CID54038908
Molecular FormulaC4H7BrO2
Molecular Weight167.00 g/mol
Exact Mass165.96
IUPAC Namepropan-2-yl carbonobromidate
SMILESCC(C)OC(=O)Br
InChIInChI=1S/C4H7BrO2/c1-3(2)7-4(5)6/h3H,1-2H3
InChIKeyLKYFCJNDMTXBKT-UHFFFAOYSA-N
XLogP1.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.00
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze propan-2-yl carbonobromidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azane;propan-2-yl carbamate
CID 172769477
propan-2-yl 3-bromo-2-methylpropanoate
CID 12966121
propan-2-yl 2,2,2-tribromoacetate
CID 6432844
diazanium;ethene;bis(propan-2-yl carbonate)
CID 158304225
silver;propan-2-amine;propan-2-yl carbamate
CID 172719608
propan-2-yl carbonochloridate
CID 7917
propan-2-yl acetate;hydrochloride
CID 87336432
CID 50923065
CID 50923065
dipropan-2-yl 2-aminopropanedioate
CID 141226348
propan-2-yl (2S)-2-aminopropanoate
CID 13089460
propan-2-yl 2-aminopropanoate
CID 11804791
propan-2-yl N-propan-2-yloxycarbonyliminocarbamate;hydrobromide
CID 174566980

Frequently Asked Questions

What is the IUPAC name of propan-2-yl carbonobromidate?
The IUPAC name of propan-2-yl carbonobromidate (CID 54038908) is propan-2-yl carbonobromidate.
What is the SMILES notation for propan-2-yl carbonobromidate?
The canonical SMILES for propan-2-yl carbonobromidate is CC(C)OC(=O)Br.
What is the InChIKey of propan-2-yl carbonobromidate?
The InChIKey is LKYFCJNDMTXBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BrO2/c1-3(2)7-4(5)6/h3H,1-2H3.
What are the key properties of propan-2-yl carbonobromidate?
propan-2-yl carbonobromidate has a molecular weight of 167.00 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl carbonobromidate is sourced from PubChem (CID 54038908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).