N-(1-chloro-2-methylbutan-2-yl)oxane-4-carboxamide

C11H20ClNO2 — CID 114303698

IUPACN-(1-chloro-2-methylbutan-2-yl)oxane-4-carboxamide
SMILESCCC(C)(CCl)NC(=O)C1CCOCC1
InChIInChI=1S/C11H20ClNO2/c1-3-11(2,8-12)13-10(14)9-4-6-15-7-5-9/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyWZLLVASSAZMADO-UHFFFAOYSA-N
MW233.74 g/mol
LogP1.94
Rot. Bonds4

About N-(1-chloro-2-methylbutan-2-yl)oxane-4-carboxamide

N-(1-chloro-2-methylbutan-2-yl)oxane-4-carboxamide (PubChem CID 114303698) has the molecular formula C11H20ClNO2 and a molecular weight of 233.74 g/mol. Its IUPAC name is N-(1-chloro-2-methylbutan-2-yl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-(1-chloro-2-methylbutan-2-yl)oxane-4-carboxamide
PubChem CID114303698
Molecular FormulaC11H20ClNO2
Molecular Weight233.74 g/mol
Exact Mass233.12
IUPAC NameN-(1-chloro-2-methylbutan-2-yl)oxane-4-carboxamide
SMILESCCC(C)(CCl)NC(=O)C1CCOCC1
InChIInChI=1S/C11H20ClNO2/c1-3-11(2,8-12)13-10(14)9-4-6-15-7-5-9/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyWZLLVASSAZMADO-UHFFFAOYSA-N
XLogP1.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.74
LogP ≤ 51.94
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-methylbutan-2-yl)oxane-4-carboxamide?
The IUPAC name of N-(1-chloro-2-methylbutan-2-yl)oxane-4-carboxamide (CID 114303698) is N-(1-chloro-2-methylbutan-2-yl)oxane-4-carboxamide.
What is the SMILES notation for N-(1-chloro-2-methylbutan-2-yl)oxane-4-carboxamide?
The canonical SMILES for N-(1-chloro-2-methylbutan-2-yl)oxane-4-carboxamide is CCC(C)(CCl)NC(=O)C1CCOCC1.
What is the InChIKey of N-(1-chloro-2-methylbutan-2-yl)oxane-4-carboxamide?
The InChIKey is WZLLVASSAZMADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO2/c1-3-11(2,8-12)13-10(14)9-4-6-15-7-5-9/h9H,3-8H2,1-2H3,(H,13,14).
What are the key properties of N-(1-chloro-2-methylbutan-2-yl)oxane-4-carboxamide?
N-(1-chloro-2-methylbutan-2-yl)oxane-4-carboxamide has a molecular weight of 233.74 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-2-methylbutan-2-yl)oxane-4-carboxamide is sourced from PubChem (CID 114303698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).