N-(4-chlorobutan-2-yl)-3-methyl-1,2-oxazole-5-carboxamide

C9H13ClN2O2 — CID 83188576

IUPACN-(4-chlorobutan-2-yl)-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)NC(C)CCCl)on1
InChIInChI=1S/C9H13ClN2O2/c1-6(3-4-10)11-9(13)8-5-7(2)12-14-8/h5-6H,3-4H2,1-2H3,(H,11,13)
InChIKeyMXMHQXXFAXLYBA-UHFFFAOYSA-N
MW216.67 g/mol
LogP1.73
Rot. Bonds4

About N-(4-chlorobutan-2-yl)-3-methyl-1,2-oxazole-5-carboxamide

N-(4-chlorobutan-2-yl)-3-methyl-1,2-oxazole-5-carboxamide (PubChem CID 83188576) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is N-(4-chlorobutan-2-yl)-3-methyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-chlorobutan-2-yl)-3-methyl-1,2-oxazole-5-carboxamide
PubChem CID83188576
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC NameN-(4-chlorobutan-2-yl)-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)NC(C)CCCl)on1
InChIInChI=1S/C9H13ClN2O2/c1-6(3-4-10)11-9(13)8-5-7(2)12-14-8/h5-6H,3-4H2,1-2H3,(H,11,13)
InChIKeyMXMHQXXFAXLYBA-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

N-(1-chloro-4-methylpentan-2-yl)-3-methyl-1,2-oxazole-5-carboxamide
CID 114300759
N-(1,3-dihydroxypropan-2-yl)-3-methyl-1,2-oxazole-5-carboxamide
CID 65314948
(2R)-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]propanoic acid
CID 28777806
N-(1-iodo-3-methylbutan-2-yl)-3-methyl-1,2-oxazole-5-carboxamide
CID 107859861
N-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide
CID 94114367
4-hydroxy-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]butanoic acid
CID 61242547
N-(4-chloropentyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 106130200
3-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-1,2-oxazole-5-carboxamide
CID 51257536
3-hydroxy-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]butanoic acid
CID 43209737
N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide
CID 104981056
3-methyl-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid
CID 43209831
N-[[4-[[(2R)-butan-2-yl]carbamoyl]phenyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 94197268

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutan-2-yl)-3-methyl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(4-chlorobutan-2-yl)-3-methyl-1,2-oxazole-5-carboxamide (CID 83188576) is N-(4-chlorobutan-2-yl)-3-methyl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-(4-chlorobutan-2-yl)-3-methyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(4-chlorobutan-2-yl)-3-methyl-1,2-oxazole-5-carboxamide is Cc1cc(C(=O)NC(C)CCCl)on1.
What is the InChIKey of N-(4-chlorobutan-2-yl)-3-methyl-1,2-oxazole-5-carboxamide?
The InChIKey is MXMHQXXFAXLYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-6(3-4-10)11-9(13)8-5-7(2)12-14-8/h5-6H,3-4H2,1-2H3,(H,11,13).
What are the key properties of N-(4-chlorobutan-2-yl)-3-methyl-1,2-oxazole-5-carboxamide?
N-(4-chlorobutan-2-yl)-3-methyl-1,2-oxazole-5-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-(4-chlorobutan-2-yl)-3-methyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 83188576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).