4,4-dichlorobutan-2-yl carbamate

C5H9Cl2NO2 — CID 88641274

IUPAC4,4-dichlorobutan-2-yl carbamate
SMILESCC(CC(Cl)Cl)OC(N)=O
InChIInChI=1S/C5H9Cl2NO2/c1-3(2-4(6)7)10-5(8)9/h3-4H,2H2,1H3,(H2,8,9)
InChIKeyRUJBQMQJEVOYHI-UHFFFAOYSA-N
MW186.04 g/mol
LogP1.66
Rot. Bonds3

About 4,4-dichlorobutan-2-yl carbamate

4,4-dichlorobutan-2-yl carbamate (PubChem CID 88641274) has the molecular formula C5H9Cl2NO2 and a molecular weight of 186.04 g/mol. Its IUPAC name is 4,4-dichlorobutan-2-yl carbamate.

Molecular Properties

Compound Name4,4-dichlorobutan-2-yl carbamate
PubChem CID88641274
Molecular FormulaC5H9Cl2NO2
Molecular Weight186.04 g/mol
Exact Mass185.00
IUPAC Name4,4-dichlorobutan-2-yl carbamate
SMILESCC(CC(Cl)Cl)OC(N)=O
InChIInChI=1S/C5H9Cl2NO2/c1-3(2-4(6)7)10-5(8)9/h3-4H,2H2,1H3,(H2,8,9)
InChIKeyRUJBQMQJEVOYHI-UHFFFAOYSA-N
XLogP1.66
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.04
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-oxobutan-2-yl carbamate
CID 87311597
[(2S)-2-carbamoyloxypropyl]-trimethylazanium chloride
CID 45266828
ethyl 3-carbamoyloxybutanoate
CID 88785770
1-trimethoxysilylpropan-2-yl carbamate
CID 175411103
azane;propan-2-yl carbamate
CID 172769477
4-methylsulfonylbutan-2-yl carbamate
CID 175546950
dodecan-2-yl carbamate
CID 87166225
methyl N-(2-carbamoyloxypropyl)carbamate
CID 140629803
nonan-2-yl carbamate
CID 19093303
[(2S)-4-methylpentan-2-yl] carbonochloridate
CID 92951159
3-hydroxybutan-2-yl carbamate
CID 20700654
4-carboxyoxypentan-2-yl hydrogen carbonate
CID 87735224

Frequently Asked Questions

What is the IUPAC name of 4,4-dichlorobutan-2-yl carbamate?
The IUPAC name of 4,4-dichlorobutan-2-yl carbamate (CID 88641274) is 4,4-dichlorobutan-2-yl carbamate.
What is the SMILES notation for 4,4-dichlorobutan-2-yl carbamate?
The canonical SMILES for 4,4-dichlorobutan-2-yl carbamate is CC(CC(Cl)Cl)OC(N)=O.
What is the InChIKey of 4,4-dichlorobutan-2-yl carbamate?
The InChIKey is RUJBQMQJEVOYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9Cl2NO2/c1-3(2-4(6)7)10-5(8)9/h3-4H,2H2,1H3,(H2,8,9).
What are the key properties of 4,4-dichlorobutan-2-yl carbamate?
4,4-dichlorobutan-2-yl carbamate has a molecular weight of 186.04 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dichlorobutan-2-yl carbamate is sourced from PubChem (CID 88641274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).