2-chloro-N-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)propanamide

C7H9ClN4O3 — CID 106405226

IUPAC2-chloro-N-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)propanamide
SMILESCC(Cl)C(=O)NC(=O)NCc1ncon1
InChIInChI=1S/C7H9ClN4O3/c1-4(8)6(13)11-7(14)9-2-5-10-3-15-12-5/h3-4H,2H2,1H3,(H2,9,11,13,14)
InChIKeyGEMKYMXPTMPCMM-UHFFFAOYSA-N
MW232.63 g/mol
LogP0.02
Rot. Bonds3

About 2-chloro-N-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)propanamide

2-chloro-N-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)propanamide (PubChem CID 106405226) has the molecular formula C7H9ClN4O3 and a molecular weight of 232.63 g/mol. Its IUPAC name is 2-chloro-N-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-chloro-N-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)propanamide
PubChem CID106405226
Molecular FormulaC7H9ClN4O3
Molecular Weight232.63 g/mol
Exact Mass232.04
IUPAC Name2-chloro-N-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)propanamide
SMILESCC(Cl)C(=O)NC(=O)NCc1ncon1
InChIInChI=1S/C7H9ClN4O3/c1-4(8)6(13)11-7(14)9-2-5-10-3-15-12-5/h3-4H,2H2,1H3,(H2,9,11,13,14)
InChIKeyGEMKYMXPTMPCMM-UHFFFAOYSA-N
XLogP0.02
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.63
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]propanamide
CID 106395575
2-chloro-N-(1,2-oxazol-3-ylmethylcarbamoyl)propanamide
CID 81177144
2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)propanamide
CID 106395520
2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid
CID 106401317
4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobutanoic acid
CID 106401316
4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)pentanoic acid
CID 106403252
(2S)-2-amino-N-(1,2,4-oxadiazol-3-ylmethyl)butanamide
CID 106397147
3-amino-N-(1,2,4-oxadiazol-3-ylmethyl)butanamide
CID 106396857
N-(1,2,4-oxadiazol-3-ylmethyl)-3-oxobutanamide
CID 106398468
2-[1,2,4-oxadiazol-3-ylmethylcarbamoyl(propan-2-yl)amino]acetic acid
CID 106403446
1-[4-[1-(methylamino)ethyl]phenyl]-3-(1,2,4-oxadiazol-3-ylmethyl)urea
CID 106407539
1-benzyl-3-(1,2,4-oxadiazol-3-ylmethyl)urea
CID 103670811

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)propanamide?
The IUPAC name of 2-chloro-N-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)propanamide (CID 106405226) is 2-chloro-N-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)propanamide.
What is the SMILES notation for 2-chloro-N-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)propanamide?
The canonical SMILES for 2-chloro-N-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)propanamide is CC(Cl)C(=O)NC(=O)NCc1ncon1.
What is the InChIKey of 2-chloro-N-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)propanamide?
The InChIKey is GEMKYMXPTMPCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN4O3/c1-4(8)6(13)11-7(14)9-2-5-10-3-15-12-5/h3-4H,2H2,1H3,(H2,9,11,13,14).
What are the key properties of 2-chloro-N-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)propanamide?
2-chloro-N-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)propanamide has a molecular weight of 232.63 g/mol, XLogP of 0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)propanamide is sourced from PubChem (CID 106405226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).