3-methylpentan-2-yl N,N-dichlorocarbamate

C7H13Cl2NO2 — CID 23320292

IUPAC3-methylpentan-2-yl N,N-dichlorocarbamate
SMILESCCC(C)C(C)OC(=O)N(Cl)Cl
InChIInChI=1S/C7H13Cl2NO2/c1-4-5(2)6(3)12-7(11)10(8)9/h5-6H,4H2,1-3H3
InChIKeySJADWSRDNDUTAU-UHFFFAOYSA-N
MW214.09 g/mol
LogP3.17
Rot. Bonds3

About 3-methylpentan-2-yl N,N-dichlorocarbamate

3-methylpentan-2-yl N,N-dichlorocarbamate (PubChem CID 23320292) has the molecular formula C7H13Cl2NO2 and a molecular weight of 214.09 g/mol. Its IUPAC name is 3-methylpentan-2-yl N,N-dichlorocarbamate.

Molecular Properties

Compound Name3-methylpentan-2-yl N,N-dichlorocarbamate
PubChem CID23320292
Molecular FormulaC7H13Cl2NO2
Molecular Weight214.09 g/mol
Exact Mass213.03
IUPAC Name3-methylpentan-2-yl N,N-dichlorocarbamate
SMILESCCC(C)C(C)OC(=O)N(Cl)Cl
InChIInChI=1S/C7H13Cl2NO2/c1-4-5(2)6(3)12-7(11)10(8)9/h5-6H,4H2,1-3H3
InChIKeySJADWSRDNDUTAU-UHFFFAOYSA-N
XLogP3.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.09
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylpentan-2-yl N,N-dichlorocarbamate?
The IUPAC name of 3-methylpentan-2-yl N,N-dichlorocarbamate (CID 23320292) is 3-methylpentan-2-yl N,N-dichlorocarbamate.
What is the SMILES notation for 3-methylpentan-2-yl N,N-dichlorocarbamate?
The canonical SMILES for 3-methylpentan-2-yl N,N-dichlorocarbamate is CCC(C)C(C)OC(=O)N(Cl)Cl.
What is the InChIKey of 3-methylpentan-2-yl N,N-dichlorocarbamate?
The InChIKey is SJADWSRDNDUTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13Cl2NO2/c1-4-5(2)6(3)12-7(11)10(8)9/h5-6H,4H2,1-3H3.
What are the key properties of 3-methylpentan-2-yl N,N-dichlorocarbamate?
3-methylpentan-2-yl N,N-dichlorocarbamate has a molecular weight of 214.09 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentan-2-yl N,N-dichlorocarbamate is sourced from PubChem (CID 23320292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).