N-[4-(chloromethyl)oxan-4-yl]-3-methyloxolane-2-carboxamide

C12H20ClNO3 — CID 106300765

IUPACN-[4-(chloromethyl)oxan-4-yl]-3-methyloxolane-2-carboxamide
SMILESCC1CCOC1C(=O)NC1(CCl)CCOCC1
InChIInChI=1S/C12H20ClNO3/c1-9-2-5-17-10(9)11(15)14-12(8-13)3-6-16-7-4-12/h9-10H,2-8H2,1H3,(H,14,15)
InChIKeyGVAZWQQKPVALGI-UHFFFAOYSA-N
MW261.75 g/mol
LogP1.32
Rot. Bonds3

About N-[4-(chloromethyl)oxan-4-yl]-3-methyloxolane-2-carboxamide

N-[4-(chloromethyl)oxan-4-yl]-3-methyloxolane-2-carboxamide (PubChem CID 106300765) has the molecular formula C12H20ClNO3 and a molecular weight of 261.75 g/mol. Its IUPAC name is N-[4-(chloromethyl)oxan-4-yl]-3-methyloxolane-2-carboxamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)oxan-4-yl]-3-methyloxolane-2-carboxamide
PubChem CID106300765
Molecular FormulaC12H20ClNO3
Molecular Weight261.75 g/mol
Exact Mass261.11
IUPAC NameN-[4-(chloromethyl)oxan-4-yl]-3-methyloxolane-2-carboxamide
SMILESCC1CCOC1C(=O)NC1(CCl)CCOCC1
InChIInChI=1S/C12H20ClNO3/c1-9-2-5-17-10(9)11(15)14-12(8-13)3-6-16-7-4-12/h9-10H,2-8H2,1H3,(H,14,15)
InChIKeyGVAZWQQKPVALGI-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]-3-methyloxolane-2-carboxamide?
The IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-3-methyloxolane-2-carboxamide (CID 106300765) is N-[4-(chloromethyl)oxan-4-yl]-3-methyloxolane-2-carboxamide.
What is the SMILES notation for N-[4-(chloromethyl)oxan-4-yl]-3-methyloxolane-2-carboxamide?
The canonical SMILES for N-[4-(chloromethyl)oxan-4-yl]-3-methyloxolane-2-carboxamide is CC1CCOC1C(=O)NC1(CCl)CCOCC1.
What is the InChIKey of N-[4-(chloromethyl)oxan-4-yl]-3-methyloxolane-2-carboxamide?
The InChIKey is GVAZWQQKPVALGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO3/c1-9-2-5-17-10(9)11(15)14-12(8-13)3-6-16-7-4-12/h9-10H,2-8H2,1H3,(H,14,15).
What are the key properties of N-[4-(chloromethyl)oxan-4-yl]-3-methyloxolane-2-carboxamide?
N-[4-(chloromethyl)oxan-4-yl]-3-methyloxolane-2-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]-3-methyloxolane-2-carboxamide is sourced from PubChem (CID 106300765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).