N-(1-chloro-3-methylpentan-3-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide

C12H19ClN2O2 — CID 106168237

IUPACN-(1-chloro-3-methylpentan-3-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
SMILESCCC(C)(CCCl)NC(=O)c1oc(C)nc1C
InChIInChI=1S/C12H19ClN2O2/c1-5-12(4,6-7-13)15-11(16)10-8(2)14-9(3)17-10/h5-7H2,1-4H3,(H,15,16)
InChIKeyGMZBBMGOQWZBPG-UHFFFAOYSA-N
MW258.75 g/mol
LogP2.82
Rot. Bonds5

About N-(1-chloro-3-methylpentan-3-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide

N-(1-chloro-3-methylpentan-3-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide (PubChem CID 106168237) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is N-(1-chloro-3-methylpentan-3-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-chloro-3-methylpentan-3-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
PubChem CID106168237
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC NameN-(1-chloro-3-methylpentan-3-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
SMILESCCC(C)(CCCl)NC(=O)c1oc(C)nc1C
InChIInChI=1S/C12H19ClN2O2/c1-5-12(4,6-7-13)15-11(16)10-8(2)14-9(3)17-10/h5-7H2,1-4H3,(H,15,16)
InChIKeyGMZBBMGOQWZBPG-UHFFFAOYSA-N
XLogP2.82
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 52.82
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-(1-chloro-3-methylpentan-3-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-(1-chloro-3-methylpentan-3-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide (CID 106168237) is N-(1-chloro-3-methylpentan-3-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-(1-chloro-3-methylpentan-3-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-(1-chloro-3-methylpentan-3-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide is CCC(C)(CCCl)NC(=O)c1oc(C)nc1C.
What is the InChIKey of N-(1-chloro-3-methylpentan-3-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The InChIKey is GMZBBMGOQWZBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2/c1-5-12(4,6-7-13)15-11(16)10-8(2)14-9(3)17-10/h5-7H2,1-4H3,(H,15,16).
What are the key properties of N-(1-chloro-3-methylpentan-3-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide?
N-(1-chloro-3-methylpentan-3-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide has a molecular weight of 258.75 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methylpentan-3-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 106168237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).