N-(1-chlorobutan-2-yl)-5-methyl-1,2-oxazole-4-carboxamide

C9H13ClN2O2 — CID 114294294

IUPACN-(1-chlorobutan-2-yl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCC(CCl)NC(=O)c1cnoc1C
InChIInChI=1S/C9H13ClN2O2/c1-3-7(4-10)12-9(13)8-5-11-14-6(8)2/h5,7H,3-4H2,1-2H3,(H,12,13)
InChIKeyILGUNIMKBCAXJE-UHFFFAOYSA-N
MW216.67 g/mol
LogP1.73
Rot. Bonds4

About N-(1-chlorobutan-2-yl)-5-methyl-1,2-oxazole-4-carboxamide

N-(1-chlorobutan-2-yl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 114294294) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is N-(1-chlorobutan-2-yl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-chlorobutan-2-yl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID114294294
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC NameN-(1-chlorobutan-2-yl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCC(CCl)NC(=O)c1cnoc1C
InChIInChI=1S/C9H13ClN2O2/c1-3-7(4-10)12-9(13)8-5-11-14-6(8)2/h5,7H,3-4H2,1-2H3,(H,12,13)
InChIKeyILGUNIMKBCAXJE-UHFFFAOYSA-N
XLogP1.73
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 51.73
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

5-methyl-N-propan-2-yl-1,2-oxazole-4-carboxamide
CID 1477707
N-(1-hydroxypropan-2-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 43501123
N-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 106155964
N-(1-chlorobutan-2-yl)-2-methylbenzamide
CID 114294187
N-(1-chloropropan-2-yl)-N,5-dimethyl-1,2-oxazole-4-carboxamide
CID 104555676
N-[(1S)-1-(4-chlorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 850733
N-(1-chlorobutan-2-yl)-2-hydroxybenzamide
CID 114294495
N-[(1R)-1-imidazo[1,2-a]pyrimidin-2-ylpropyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 99973207
N-(1-chlorobutan-2-yl)-2-fluorobenzamide
CID 114294621
N-[2-(ethylamino)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 62657278
(2R)-2-[(5-methyl-1,2-oxazole-4-carbonyl)amino]hexanedioic acid
CID 114006151
5-methoxy-2-[(5-methyl-1,2-oxazole-4-carbonyl)amino]-5-oxopentanoic acid
CID 82786221

Frequently Asked Questions

What is the IUPAC name of N-(1-chlorobutan-2-yl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-(1-chlorobutan-2-yl)-5-methyl-1,2-oxazole-4-carboxamide (CID 114294294) is N-(1-chlorobutan-2-yl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-(1-chlorobutan-2-yl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-(1-chlorobutan-2-yl)-5-methyl-1,2-oxazole-4-carboxamide is CCC(CCl)NC(=O)c1cnoc1C.
What is the InChIKey of N-(1-chlorobutan-2-yl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is ILGUNIMKBCAXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-3-7(4-10)12-9(13)8-5-11-14-6(8)2/h5,7H,3-4H2,1-2H3,(H,12,13).
What are the key properties of N-(1-chlorobutan-2-yl)-5-methyl-1,2-oxazole-4-carboxamide?
N-(1-chlorobutan-2-yl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 216.67 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chlorobutan-2-yl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 114294294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).