[1-(2,6-dichlorophenyl)-2-hydroxyhex-5-enyl] carbamate

C13H15Cl2NO3 — CID 163921321

IUPAC[1-(2,6-dichlorophenyl)-2-hydroxyhex-5-enyl] carbamate
SMILESC=CCCC(O)C(OC(N)=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H15Cl2NO3/c1-2-3-7-10(17)12(19-13(16)18)11-8(14)5-4-6-9(11)15/h2,4-6,10,12,17H,1,3,7H2,(H2,16,18)
InChIKeyRAQQVZOOOYHUIT-UHFFFAOYSA-N
MW304.17 g/mol
LogP3.46
Rot. Bonds6

About [1-(2,6-dichlorophenyl)-2-hydroxyhex-5-enyl] carbamate

[1-(2,6-dichlorophenyl)-2-hydroxyhex-5-enyl] carbamate (PubChem CID 163921321) has the molecular formula C13H15Cl2NO3 and a molecular weight of 304.17 g/mol. Its IUPAC name is [1-(2,6-dichlorophenyl)-2-hydroxyhex-5-enyl] carbamate.

Molecular Properties

Compound Name[1-(2,6-dichlorophenyl)-2-hydroxyhex-5-enyl] carbamate
PubChem CID163921321
Molecular FormulaC13H15Cl2NO3
Molecular Weight304.17 g/mol
Exact Mass303.04
IUPAC Name[1-(2,6-dichlorophenyl)-2-hydroxyhex-5-enyl] carbamate
SMILESC=CCCC(O)C(OC(N)=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H15Cl2NO3/c1-2-3-7-10(17)12(19-13(16)18)11-8(14)5-4-6-9(11)15/h2,4-6,10,12,17H,1,3,7H2,(H2,16,18)
InChIKeyRAQQVZOOOYHUIT-UHFFFAOYSA-N
XLogP3.46
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dichlorophenyl)-2-hydroxyhex-5-enyl] carbamate?
The IUPAC name of [1-(2,6-dichlorophenyl)-2-hydroxyhex-5-enyl] carbamate (CID 163921321) is [1-(2,6-dichlorophenyl)-2-hydroxyhex-5-enyl] carbamate.
What is the SMILES notation for [1-(2,6-dichlorophenyl)-2-hydroxyhex-5-enyl] carbamate?
The canonical SMILES for [1-(2,6-dichlorophenyl)-2-hydroxyhex-5-enyl] carbamate is C=CCCC(O)C(OC(N)=O)c1c(Cl)cccc1Cl.
What is the InChIKey of [1-(2,6-dichlorophenyl)-2-hydroxyhex-5-enyl] carbamate?
The InChIKey is RAQQVZOOOYHUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO3/c1-2-3-7-10(17)12(19-13(16)18)11-8(14)5-4-6-9(11)15/h2,4-6,10,12,17H,1,3,7H2,(H2,16,18).
What are the key properties of [1-(2,6-dichlorophenyl)-2-hydroxyhex-5-enyl] carbamate?
[1-(2,6-dichlorophenyl)-2-hydroxyhex-5-enyl] carbamate has a molecular weight of 304.17 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dichlorophenyl)-2-hydroxyhex-5-enyl] carbamate is sourced from PubChem (CID 163921321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).