N-(1-bromo-3-methylpentan-3-yl)-3-methyloxolane-2-carboxamide

C12H22BrNO2 — CID 106168904

IUPACN-(1-bromo-3-methylpentan-3-yl)-3-methyloxolane-2-carboxamide
SMILESCCC(C)(CCBr)NC(=O)C1OCCC1C
InChIInChI=1S/C12H22BrNO2/c1-4-12(3,6-7-13)14-11(15)10-9(2)5-8-16-10/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyKKUSLANMJTZUHP-UHFFFAOYSA-N
MW292.22 g/mol
LogP2.48
Rot. Bonds5

About N-(1-bromo-3-methylpentan-3-yl)-3-methyloxolane-2-carboxamide

N-(1-bromo-3-methylpentan-3-yl)-3-methyloxolane-2-carboxamide (PubChem CID 106168904) has the molecular formula C12H22BrNO2 and a molecular weight of 292.22 g/mol. Its IUPAC name is N-(1-bromo-3-methylpentan-3-yl)-3-methyloxolane-2-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-3-methylpentan-3-yl)-3-methyloxolane-2-carboxamide
PubChem CID106168904
Molecular FormulaC12H22BrNO2
Molecular Weight292.22 g/mol
Exact Mass291.08
IUPAC NameN-(1-bromo-3-methylpentan-3-yl)-3-methyloxolane-2-carboxamide
SMILESCCC(C)(CCBr)NC(=O)C1OCCC1C
InChIInChI=1S/C12H22BrNO2/c1-4-12(3,6-7-13)14-11(15)10-9(2)5-8-16-10/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyKKUSLANMJTZUHP-UHFFFAOYSA-N
XLogP2.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 52.48
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-bromo-3-methylpentan-3-yl)-3-methyloxolane-2-carboxamide?
The IUPAC name of N-(1-bromo-3-methylpentan-3-yl)-3-methyloxolane-2-carboxamide (CID 106168904) is N-(1-bromo-3-methylpentan-3-yl)-3-methyloxolane-2-carboxamide.
What is the SMILES notation for N-(1-bromo-3-methylpentan-3-yl)-3-methyloxolane-2-carboxamide?
The canonical SMILES for N-(1-bromo-3-methylpentan-3-yl)-3-methyloxolane-2-carboxamide is CCC(C)(CCBr)NC(=O)C1OCCC1C.
What is the InChIKey of N-(1-bromo-3-methylpentan-3-yl)-3-methyloxolane-2-carboxamide?
The InChIKey is KKUSLANMJTZUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO2/c1-4-12(3,6-7-13)14-11(15)10-9(2)5-8-16-10/h9-10H,4-8H2,1-3H3,(H,14,15).
What are the key properties of N-(1-bromo-3-methylpentan-3-yl)-3-methyloxolane-2-carboxamide?
N-(1-bromo-3-methylpentan-3-yl)-3-methyloxolane-2-carboxamide has a molecular weight of 292.22 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methylpentan-3-yl)-3-methyloxolane-2-carboxamide is sourced from PubChem (CID 106168904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).