N-(1-chloro-3-methylpentan-3-yl)oxane-4-carboxamide

C12H22ClNO2 — CID 106168493

IUPACN-(1-chloro-3-methylpentan-3-yl)oxane-4-carboxamide
SMILESCCC(C)(CCCl)NC(=O)C1CCOCC1
InChIInChI=1S/C12H22ClNO2/c1-3-12(2,6-7-13)14-11(15)10-4-8-16-9-5-10/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyHAEHFUWJPOFHDN-UHFFFAOYSA-N
MW247.77 g/mol
LogP2.33
Rot. Bonds5

About N-(1-chloro-3-methylpentan-3-yl)oxane-4-carboxamide

N-(1-chloro-3-methylpentan-3-yl)oxane-4-carboxamide (PubChem CID 106168493) has the molecular formula C12H22ClNO2 and a molecular weight of 247.77 g/mol. Its IUPAC name is N-(1-chloro-3-methylpentan-3-yl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-(1-chloro-3-methylpentan-3-yl)oxane-4-carboxamide
PubChem CID106168493
Molecular FormulaC12H22ClNO2
Molecular Weight247.77 g/mol
Exact Mass247.13
IUPAC NameN-(1-chloro-3-methylpentan-3-yl)oxane-4-carboxamide
SMILESCCC(C)(CCCl)NC(=O)C1CCOCC1
InChIInChI=1S/C12H22ClNO2/c1-3-12(2,6-7-13)14-11(15)10-4-8-16-9-5-10/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyHAEHFUWJPOFHDN-UHFFFAOYSA-N
XLogP2.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.77
LogP ≤ 52.33
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-3-methylpentan-3-yl)oxane-4-carboxamide?
The IUPAC name of N-(1-chloro-3-methylpentan-3-yl)oxane-4-carboxamide (CID 106168493) is N-(1-chloro-3-methylpentan-3-yl)oxane-4-carboxamide.
What is the SMILES notation for N-(1-chloro-3-methylpentan-3-yl)oxane-4-carboxamide?
The canonical SMILES for N-(1-chloro-3-methylpentan-3-yl)oxane-4-carboxamide is CCC(C)(CCCl)NC(=O)C1CCOCC1.
What is the InChIKey of N-(1-chloro-3-methylpentan-3-yl)oxane-4-carboxamide?
The InChIKey is HAEHFUWJPOFHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO2/c1-3-12(2,6-7-13)14-11(15)10-4-8-16-9-5-10/h10H,3-9H2,1-2H3,(H,14,15).
What are the key properties of N-(1-chloro-3-methylpentan-3-yl)oxane-4-carboxamide?
N-(1-chloro-3-methylpentan-3-yl)oxane-4-carboxamide has a molecular weight of 247.77 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methylpentan-3-yl)oxane-4-carboxamide is sourced from PubChem (CID 106168493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).