N-[2-(1,3-benzoxazol-2-yl)propan-2-yl]-2-chloroacetamide

C12H13ClN2O2 — CID 166429094

IUPACN-[2-(1,3-benzoxazol-2-yl)propan-2-yl]-2-chloroacetamide
SMILESCC(C)(NC(=O)CCl)c1nc2ccccc2o1
InChIInChI=1S/C12H13ClN2O2/c1-12(2,15-10(16)7-13)11-14-8-5-3-4-6-9(8)17-11/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyMSMJXOSVMSHVJF-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.42
Rot. Bonds3

About N-[2-(1,3-benzoxazol-2-yl)propan-2-yl]-2-chloroacetamide

N-[2-(1,3-benzoxazol-2-yl)propan-2-yl]-2-chloroacetamide (PubChem CID 166429094) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is N-[2-(1,3-benzoxazol-2-yl)propan-2-yl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzoxazol-2-yl)propan-2-yl]-2-chloroacetamide
PubChem CID166429094
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC NameN-[2-(1,3-benzoxazol-2-yl)propan-2-yl]-2-chloroacetamide
SMILESCC(C)(NC(=O)CCl)c1nc2ccccc2o1
InChIInChI=1S/C12H13ClN2O2/c1-12(2,15-10(16)7-13)11-14-8-5-3-4-6-9(8)17-11/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyMSMJXOSVMSHVJF-UHFFFAOYSA-N
XLogP2.42
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.42
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

1-(1,3-benzoxazol-2-yl)-1-(methylamino)ethanol
CID 150066000
2-(1,3-benzoxazol-2-ylamino)-N-tert-butylacetamide
CID 36581358
2-(3-methylpentan-3-yl)-1,3-benzoxazole
CID 70835474
tert-butyl N-[1-(1,3-benzoxazol-2-yl)-1-hydroxybutyl]carbamate
CID 91179644
2-(2-methylpentan-2-yl)-1,3-benzoxazole
CID 139407128
4-(1,3-benzoxazol-2-ylamino)-2,2-dimethylbutanoic acid
CID 114285537
N-(1,3-benzoxazol-2-ylmethyl)-3,3-dimethylbutanamide
CID 110711685
1-(1,3-benzoxazol-2-yl)-2,2,2-trifluoroethane-1,1-diol
CID 119082013
2-(2-methyl-1-methylsulfanylpropan-2-yl)-1,3-benzoxazole
CID 10489184
methyl 3-(1,3-benzoxazol-2-ylamino)propanoate
CID 47277708
2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-phenylethanone
CID 5278386
2-[bromo(difluoro)methyl]-1,3-benzoxazole
CID 10681971

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzoxazol-2-yl)propan-2-yl]-2-chloroacetamide?
The IUPAC name of N-[2-(1,3-benzoxazol-2-yl)propan-2-yl]-2-chloroacetamide (CID 166429094) is N-[2-(1,3-benzoxazol-2-yl)propan-2-yl]-2-chloroacetamide.
What is the SMILES notation for N-[2-(1,3-benzoxazol-2-yl)propan-2-yl]-2-chloroacetamide?
The canonical SMILES for N-[2-(1,3-benzoxazol-2-yl)propan-2-yl]-2-chloroacetamide is CC(C)(NC(=O)CCl)c1nc2ccccc2o1.
What is the InChIKey of N-[2-(1,3-benzoxazol-2-yl)propan-2-yl]-2-chloroacetamide?
The InChIKey is MSMJXOSVMSHVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-12(2,15-10(16)7-13)11-14-8-5-3-4-6-9(8)17-11/h3-6H,7H2,1-2H3,(H,15,16).
What are the key properties of N-[2-(1,3-benzoxazol-2-yl)propan-2-yl]-2-chloroacetamide?
N-[2-(1,3-benzoxazol-2-yl)propan-2-yl]-2-chloroacetamide has a molecular weight of 252.70 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzoxazol-2-yl)propan-2-yl]-2-chloroacetamide is sourced from PubChem (CID 166429094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).