bromoform;propan-2-one

C4H7Br3O — CID 174299446

IUPACbromoform;propan-2-one
SMILESBrC(Br)Br.CC(C)=O
InChIInChI=1S/C3H6O.CHBr3/c1-3(2)4;2-1(3)4/h1-2H3;1H
InChIKeyNZVLBVJPUVWQTE-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.05
Rot. Bonds

About bromoform;propan-2-one

bromoform;propan-2-one (PubChem CID 174299446) has the molecular formula C4H7Br3O and a molecular weight of 310.81 g/mol. Its IUPAC name is bromoform;propan-2-one.

Molecular Properties

Compound Namebromoform;propan-2-one
PubChem CID174299446
Molecular FormulaC4H7Br3O
Molecular Weight310.81 g/mol
Exact Mass307.80
IUPAC Namebromoform;propan-2-one
SMILESBrC(Br)Br.CC(C)=O
InChIInChI=1S/C3H6O.CHBr3/c1-3(2)4;2-1(3)4/h1-2H3;1H
InChIKeyNZVLBVJPUVWQTE-UHFFFAOYSA-N
XLogP3.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.05
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

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Silane-acetone
CID 18680436
propan-2-one;zirconium
CID 87087539
silver bis(propan-2-one)
CID 71340648
1,1-dibromobutane-2,3-dione
CID 54234257
methanol;propan-2-one;dihydrate
CID 158013024
methanol;propan-2-one;hydrate
CID 86590524
acetylene;propan-2-one
CID 175379090
propan-2-one;sulfur monoxide
CID 21387950
chromium(6+);tris(oxygen(2-));propan-2-one
CID 173410195

Frequently Asked Questions

What is the IUPAC name of bromoform;propan-2-one?
The IUPAC name of bromoform;propan-2-one (CID 174299446) is bromoform;propan-2-one.
What is the SMILES notation for bromoform;propan-2-one?
The canonical SMILES for bromoform;propan-2-one is BrC(Br)Br.CC(C)=O.
What is the InChIKey of bromoform;propan-2-one?
The InChIKey is NZVLBVJPUVWQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O.CHBr3/c1-3(2)4;2-1(3)4/h1-2H3;1H.
What are the key properties of bromoform;propan-2-one?
bromoform;propan-2-one has a molecular weight of 310.81 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bromoform;propan-2-one is sourced from PubChem (CID 174299446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).