3-chloro-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide

C12H13ClN2O3 — CID 115162652

IUPAC3-chloro-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide
SMILESO=C(CCCl)NCCc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C12H13ClN2O3/c13-5-3-11(16)14-6-4-8-1-2-10-9(7-8)15-12(17)18-10/h1-2,7H,3-6H2,(H,14,16)(H,15,17)
InChIKeyXADNYLVVFSNUNK-UHFFFAOYSA-N
MW268.70 g/mol
LogP1.41
Rot. Bonds5

About 3-chloro-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide

3-chloro-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide (PubChem CID 115162652) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 3-chloro-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide
PubChem CID115162652
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name3-chloro-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide
SMILESO=C(CCCl)NCCc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C12H13ClN2O3/c13-5-3-11(16)14-6-4-8-1-2-10-9(7-8)15-12(17)18-10/h1-2,7H,3-6H2,(H,14,16)(H,15,17)
InChIKeyXADNYLVVFSNUNK-UHFFFAOYSA-N
XLogP1.41
TPSA75.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]butanamide
CID 115155445
3-cyano-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide
CID 115173971
3-(2-oxo-3H-1,3-benzoxazol-5-yl)-N-propylpropanamide
CID 110390366
2-(ethylamino)-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]acetamide
CID 115158063
N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]-2-phenoxyacetamide
CID 110665315
2-(2-fluorophenyl)-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]acetamide
CID 110665351
N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]cyclopropanecarboxamide
CID 110665279
4-fluoro-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]benzamide
CID 110665296
5-bromo-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]furan-2-carboxamide
CID 110665271
N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]cyclopentanecarboxamide
CID 110665286
2-(2-methylphenoxy)-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]acetamide
CID 110665357
N-[(2-chlorophenyl)methyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanamide
CID 110390399

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide?
The IUPAC name of 3-chloro-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide (CID 115162652) is 3-chloro-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide.
What is the SMILES notation for 3-chloro-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide?
The canonical SMILES for 3-chloro-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide is O=C(CCCl)NCCc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 3-chloro-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide?
The InChIKey is XADNYLVVFSNUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c13-5-3-11(16)14-6-4-8-1-2-10-9(7-8)15-12(17)18-10/h1-2,7H,3-6H2,(H,14,16)(H,15,17).
What are the key properties of 3-chloro-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide?
3-chloro-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide has a molecular weight of 268.70 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide is sourced from PubChem (CID 115162652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).