N-(3-chloropropyl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide

C9H12ClN3O3 — CID 108513695

IUPACN-(3-chloropropyl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide
SMILESCc1cc(NC(=O)C(=O)NCCCCl)no1
InChIInChI=1S/C9H12ClN3O3/c1-6-5-7(13-16-6)12-9(15)8(14)11-4-2-3-10/h5H,2-4H2,1H3,(H,11,14)(H,12,13,15)
InChIKeyXOFXQXHVBBKGEC-UHFFFAOYSA-N
MW245.67 g/mol
LogP0.67
Rot. Bonds4

About N-(3-chloropropyl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide

N-(3-chloropropyl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide (PubChem CID 108513695) has the molecular formula C9H12ClN3O3 and a molecular weight of 245.67 g/mol. Its IUPAC name is N-(3-chloropropyl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide
PubChem CID108513695
Molecular FormulaC9H12ClN3O3
Molecular Weight245.67 g/mol
Exact Mass245.06
IUPAC NameN-(3-chloropropyl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide
SMILESCc1cc(NC(=O)C(=O)NCCCCl)no1
InChIInChI=1S/C9H12ClN3O3/c1-6-5-7(13-16-6)12-9(15)8(14)11-4-2-3-10/h5H,2-4H2,1H3,(H,11,14)(H,12,13,15)
InChIKeyXOFXQXHVBBKGEC-UHFFFAOYSA-N
XLogP0.67
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloroethyl)-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 108812112
6-chloro-N-(5-methyl-1,2-oxazol-3-yl)hexanamide
CID 2777055
N-methyl-N'-(5-methyl-1,2-oxazol-3-yl)oxamide
CID 44996069
N-[2-(4-hydroxyphenyl)ethyl]-N'-(5-methyl-1,2-oxazol-3-yl)oxamide
CID 108503092
N'-(5-methyl-1,2-oxazol-3-yl)-N-[(4-methylphenyl)methyl]oxamide
CID 44996026
N'-(5-methyl-1,2-oxazol-3-yl)-N-(2-morpholin-4-ylethyl)oxamide
CID 18588555
N-(2-ethylhexyl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide
CID 47205589
3-[(5-methyl-1,2-oxazol-3-yl)amino]-2,3-dioxopropanoic acid
CID 130735467
N'-butan-2-yl-N-(5-methyl-1,2-oxazol-3-yl)oxamide
CID 44996041
N-cyclopentyl-N'-(5-methyl-1,2-oxazol-3-yl)oxamide
CID 44996024
N'-(5-methyl-1,2-oxazol-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 41452901
N-[(2S)-2-hydroxy-3-methoxy-2-methylpropyl]-N'-(5-methyl-1,2-oxazol-3-yl)oxamide
CID 95368923

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide?
The IUPAC name of N-(3-chloropropyl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide (CID 108513695) is N-(3-chloropropyl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide.
What is the SMILES notation for N-(3-chloropropyl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide?
The canonical SMILES for N-(3-chloropropyl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide is Cc1cc(NC(=O)C(=O)NCCCCl)no1.
What is the InChIKey of N-(3-chloropropyl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide?
The InChIKey is XOFXQXHVBBKGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O3/c1-6-5-7(13-16-6)12-9(15)8(14)11-4-2-3-10/h5H,2-4H2,1H3,(H,11,14)(H,12,13,15).
What are the key properties of N-(3-chloropropyl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide?
N-(3-chloropropyl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide has a molecular weight of 245.67 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide is sourced from PubChem (CID 108513695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).