N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,4,5-trimethyloxolane-3-carboxamide

C13H23Cl2NO2 — CID 114010844

IUPACN-[1-chloro-2-(chloromethyl)butan-2-yl]-2,4,5-trimethyloxolane-3-carboxamide
SMILESCCC(CCl)(CCl)NC(=O)C1C(C)OC(C)C1C
InChIInChI=1S/C13H23Cl2NO2/c1-5-13(6-14,7-15)16-12(17)11-8(2)9(3)18-10(11)4/h8-11H,5-7H2,1-4H3,(H,16,17)
InChIKeySVJVPLBPDVCRJO-UHFFFAOYSA-N
MW296.24 g/mol
LogP2.79
Rot. Bonds5

About N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,4,5-trimethyloxolane-3-carboxamide

N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,4,5-trimethyloxolane-3-carboxamide (PubChem CID 114010844) has the molecular formula C13H23Cl2NO2 and a molecular weight of 296.24 g/mol. Its IUPAC name is N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,4,5-trimethyloxolane-3-carboxamide.

Molecular Properties

Compound NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-2,4,5-trimethyloxolane-3-carboxamide
PubChem CID114010844
Molecular FormulaC13H23Cl2NO2
Molecular Weight296.24 g/mol
Exact Mass295.11
IUPAC NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-2,4,5-trimethyloxolane-3-carboxamide
SMILESCCC(CCl)(CCl)NC(=O)C1C(C)OC(C)C1C
InChIInChI=1S/C13H23Cl2NO2/c1-5-13(6-14,7-15)16-12(17)11-8(2)9(3)18-10(11)4/h8-11H,5-7H2,1-4H3,(H,16,17)
InChIKeySVJVPLBPDVCRJO-UHFFFAOYSA-N
XLogP2.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,4,5-trimethyloxolane-3-carboxamide?
The IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,4,5-trimethyloxolane-3-carboxamide (CID 114010844) is N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,4,5-trimethyloxolane-3-carboxamide.
What is the SMILES notation for N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,4,5-trimethyloxolane-3-carboxamide?
The canonical SMILES for N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,4,5-trimethyloxolane-3-carboxamide is CCC(CCl)(CCl)NC(=O)C1C(C)OC(C)C1C.
What is the InChIKey of N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,4,5-trimethyloxolane-3-carboxamide?
The InChIKey is SVJVPLBPDVCRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23Cl2NO2/c1-5-13(6-14,7-15)16-12(17)11-8(2)9(3)18-10(11)4/h8-11H,5-7H2,1-4H3,(H,16,17).
What are the key properties of N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,4,5-trimethyloxolane-3-carboxamide?
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,4,5-trimethyloxolane-3-carboxamide has a molecular weight of 296.24 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,4,5-trimethyloxolane-3-carboxamide is sourced from PubChem (CID 114010844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).