3-chloro-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]propanamide

C12H13ClN2O3 — CID 115162532

IUPAC3-chloro-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]propanamide
SMILESCn1c(=O)oc2cc(CNC(=O)CCCl)ccc21
InChIInChI=1S/C12H13ClN2O3/c1-15-9-3-2-8(6-10(9)18-12(15)17)7-14-11(16)4-5-13/h2-3,6H,4-5,7H2,1H3,(H,14,16)
InChIKeyKSSYGUMOHSNPGP-UHFFFAOYSA-N
MW268.70 g/mol
LogP1.38
Rot. Bonds4

About 3-chloro-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]propanamide

3-chloro-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]propanamide (PubChem CID 115162532) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 3-chloro-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]propanamide
PubChem CID115162532
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name3-chloro-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]propanamide
SMILESCn1c(=O)oc2cc(CNC(=O)CCCl)ccc21
InChIInChI=1S/C12H13ClN2O3/c1-15-9-3-2-8(6-10(9)18-12(15)17)7-14-11(16)4-5-13/h2-3,6H,4-5,7H2,1H3,(H,14,16)
InChIKeyKSSYGUMOHSNPGP-UHFFFAOYSA-N
XLogP1.38
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]propanamide
CID 115162534
3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-3-oxopropanoic acid
CID 115163423
3,3-dimethyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]butanamide
CID 110786656
2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-2-oxoacetic acid
CID 115141348
N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-2-oxopropanamide
CID 115175681
2-chloro-N-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]acetamide
CID 115162152
3-methyl-6-[(3-oxobutylamino)methyl]-1,3-benzoxazol-2-one
CID 115235713
2-amino-3-hydroxy-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]propanamide
CID 115179895
2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)acetohydrazide
CID 116843407
N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-3-phenylpropanamide
CID 110786871
1-cyclopentyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]urea
CID 110775565
1-benzyl-3-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]urea
CID 110776292

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]propanamide?
The IUPAC name of 3-chloro-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]propanamide (CID 115162532) is 3-chloro-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]propanamide.
What is the SMILES notation for 3-chloro-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]propanamide?
The canonical SMILES for 3-chloro-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]propanamide is Cn1c(=O)oc2cc(CNC(=O)CCCl)ccc21.
What is the InChIKey of 3-chloro-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]propanamide?
The InChIKey is KSSYGUMOHSNPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-15-9-3-2-8(6-10(9)18-12(15)17)7-14-11(16)4-5-13/h2-3,6H,4-5,7H2,1H3,(H,14,16).
What are the key properties of 3-chloro-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]propanamide?
3-chloro-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]propanamide has a molecular weight of 268.70 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]propanamide is sourced from PubChem (CID 115162532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).