hexan-2-yl N,N-dichlorocarbamate

C7H13Cl2NO2 — CID 23320294

IUPAChexan-2-yl N,N-dichlorocarbamate
SMILESCCCCC(C)OC(=O)N(Cl)Cl
InChIInChI=1S/C7H13Cl2NO2/c1-3-4-5-6(2)12-7(11)10(8)9/h6H,3-5H2,1-2H3
InChIKeyKLZZCOJGZYVSFJ-UHFFFAOYSA-N
MW214.09 g/mol
LogP3.31
Rot. Bonds4

About hexan-2-yl N,N-dichlorocarbamate

hexan-2-yl N,N-dichlorocarbamate (PubChem CID 23320294) has the molecular formula C7H13Cl2NO2 and a molecular weight of 214.09 g/mol. Its IUPAC name is hexan-2-yl N,N-dichlorocarbamate.

Molecular Properties

Compound Namehexan-2-yl N,N-dichlorocarbamate
PubChem CID23320294
Molecular FormulaC7H13Cl2NO2
Molecular Weight214.09 g/mol
Exact Mass213.03
IUPAC Namehexan-2-yl N,N-dichlorocarbamate
SMILESCCCCC(C)OC(=O)N(Cl)Cl
InChIInChI=1S/C7H13Cl2NO2/c1-3-4-5-6(2)12-7(11)10(8)9/h6H,3-5H2,1-2H3
InChIKeyKLZZCOJGZYVSFJ-UHFFFAOYSA-N
XLogP3.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.09
LogP ≤ 53.31
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 hexan-2-yl N,N-dichlorocarbamate?
The IUPAC name of hexan-2-yl N,N-dichlorocarbamate (CID 23320294) is hexan-2-yl N,N-dichlorocarbamate.
What is the SMILES notation for hexan-2-yl N,N-dichlorocarbamate?
The canonical SMILES for hexan-2-yl N,N-dichlorocarbamate is CCCCC(C)OC(=O)N(Cl)Cl.
What is the InChIKey of hexan-2-yl N,N-dichlorocarbamate?
The InChIKey is KLZZCOJGZYVSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13Cl2NO2/c1-3-4-5-6(2)12-7(11)10(8)9/h6H,3-5H2,1-2H3.
What are the key properties of hexan-2-yl N,N-dichlorocarbamate?
hexan-2-yl N,N-dichlorocarbamate has a molecular weight of 214.09 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-yl N,N-dichlorocarbamate is sourced from PubChem (CID 23320294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).