N-[4-(chloromethyl)oxan-4-yl]oxane-3-carboxamide

C12H20ClNO3 — CID 106300293

IUPACN-[4-(chloromethyl)oxan-4-yl]oxane-3-carboxamide
SMILESO=C(NC1(CCl)CCOCC1)C1CCCOC1
InChIInChI=1S/C12H20ClNO3/c13-9-12(3-6-16-7-4-12)14-11(15)10-2-1-5-17-8-10/h10H,1-9H2,(H,14,15)
InChIKeyZEBOHMVGEKJGNZ-UHFFFAOYSA-N
MW261.75 g/mol
LogP1.32
Rot. Bonds3

About N-[4-(chloromethyl)oxan-4-yl]oxane-3-carboxamide

N-[4-(chloromethyl)oxan-4-yl]oxane-3-carboxamide (PubChem CID 106300293) has the molecular formula C12H20ClNO3 and a molecular weight of 261.75 g/mol. Its IUPAC name is N-[4-(chloromethyl)oxan-4-yl]oxane-3-carboxamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)oxan-4-yl]oxane-3-carboxamide
PubChem CID106300293
Molecular FormulaC12H20ClNO3
Molecular Weight261.75 g/mol
Exact Mass261.11
IUPAC NameN-[4-(chloromethyl)oxan-4-yl]oxane-3-carboxamide
SMILESO=C(NC1(CCl)CCOCC1)C1CCCOC1
InChIInChI=1S/C12H20ClNO3/c13-9-12(3-6-16-7-4-12)14-11(15)10-2-1-5-17-8-10/h10H,1-9H2,(H,14,15)
InChIKeyZEBOHMVGEKJGNZ-UHFFFAOYSA-N
XLogP1.32
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-(chloromethyl)oxan-4-yl]oxane-3-carboxamide?
The IUPAC name of N-[4-(chloromethyl)oxan-4-yl]oxane-3-carboxamide (CID 106300293) is N-[4-(chloromethyl)oxan-4-yl]oxane-3-carboxamide.
What is the SMILES notation for N-[4-(chloromethyl)oxan-4-yl]oxane-3-carboxamide?
The canonical SMILES for N-[4-(chloromethyl)oxan-4-yl]oxane-3-carboxamide is O=C(NC1(CCl)CCOCC1)C1CCCOC1.
What is the InChIKey of N-[4-(chloromethyl)oxan-4-yl]oxane-3-carboxamide?
The InChIKey is ZEBOHMVGEKJGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO3/c13-9-12(3-6-16-7-4-12)14-11(15)10-2-1-5-17-8-10/h10H,1-9H2,(H,14,15).
What are the key properties of N-[4-(chloromethyl)oxan-4-yl]oxane-3-carboxamide?
N-[4-(chloromethyl)oxan-4-yl]oxane-3-carboxamide has a molecular weight of 261.75 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)oxan-4-yl]oxane-3-carboxamide is sourced from PubChem (CID 106300293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).