N-[3-(chloromethyl)pentan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide

C11H17ClN2O2 — CID 114304703

IUPACN-[3-(chloromethyl)pentan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCCC(CC)(CCl)NC(=O)c1cc(C)on1
InChIInChI=1S/C11H17ClN2O2/c1-4-11(5-2,7-12)13-10(15)9-6-8(3)16-14-9/h6H,4-5,7H2,1-3H3,(H,13,15)
InChIKeyQLPORTOOAZGAMI-UHFFFAOYSA-N
MW244.72 g/mol
LogP2.51
Rot. Bonds5

About N-[3-(chloromethyl)pentan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[3-(chloromethyl)pentan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 114304703) has the molecular formula C11H17ClN2O2 and a molecular weight of 244.72 g/mol. Its IUPAC name is N-[3-(chloromethyl)pentan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)pentan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID114304703
Molecular FormulaC11H17ClN2O2
Molecular Weight244.72 g/mol
Exact Mass244.10
IUPAC NameN-[3-(chloromethyl)pentan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCCC(CC)(CCl)NC(=O)c1cc(C)on1
InChIInChI=1S/C11H17ClN2O2/c1-4-11(5-2,7-12)13-10(15)9-6-8(3)16-14-9/h6H,4-5,7H2,1-3H3,(H,13,15)
InChIKeyQLPORTOOAZGAMI-UHFFFAOYSA-N
XLogP2.51
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-cyanopropan-2-yl)-5-methyl-1,2-oxazole-3-carboxamide
CID 63930204
N-(4-chloro-2,2-dimethylbutyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 106143121
N-[1-chloro-2-(chloromethyl)butan-2-yl]-5-methylfuran-2-carboxamide
CID 107867537
N-[3-(chloromethyl)pentan-3-yl]-1H-pyrazole-4-carboxamide
CID 114304571
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide
CID 103890936
5-cyclopropyl-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1,2-oxazole-3-carboxamide
CID 113434991
3,3,3-trifluoro-2-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid
CID 79792056
N-(2-chloroprop-2-enyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 115636549
5-methyl-N-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 3236095
N-(2-amino-2-oxoethyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 60668189
5-methyl-N-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,2-oxazole-3-carboxamide
CID 58725196
N-[3-(chloromethyl)pentan-3-yl]-4-fluoro-2-methylbenzamide
CID 113400388

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 114304703) is N-[3-(chloromethyl)pentan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[3-(chloromethyl)pentan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[3-(chloromethyl)pentan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide is CCC(CC)(CCl)NC(=O)c1cc(C)on1.
What is the InChIKey of N-[3-(chloromethyl)pentan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is QLPORTOOAZGAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O2/c1-4-11(5-2,7-12)13-10(15)9-6-8(3)16-14-9/h6H,4-5,7H2,1-3H3,(H,13,15).
What are the key properties of N-[3-(chloromethyl)pentan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[3-(chloromethyl)pentan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 244.72 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)pentan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 114304703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).