N-[3-(chloromethyl)-1,2-benzoxazol-6-yl]acetamide

C10H9ClN2O2 — CID 119084323

IUPACN-[3-(chloromethyl)-1,2-benzoxazol-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c(CCl)noc2c1
InChIInChI=1S/C10H9ClN2O2/c1-6(14)12-7-2-3-8-9(5-11)13-15-10(8)4-7/h2-4H,5H2,1H3,(H,12,14)
InChIKeyPXQCMTOJUJVUQI-UHFFFAOYSA-N
MW224.65 g/mol
LogP2.53
Rot. Bonds2

About N-[3-(chloromethyl)-1,2-benzoxazol-6-yl]acetamide

N-[3-(chloromethyl)-1,2-benzoxazol-6-yl]acetamide (PubChem CID 119084323) has the molecular formula C10H9ClN2O2 and a molecular weight of 224.65 g/mol. Its IUPAC name is N-[3-(chloromethyl)-1,2-benzoxazol-6-yl]acetamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)-1,2-benzoxazol-6-yl]acetamide
PubChem CID119084323
Molecular FormulaC10H9ClN2O2
Molecular Weight224.65 g/mol
Exact Mass224.04
IUPAC NameN-[3-(chloromethyl)-1,2-benzoxazol-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c(CCl)noc2c1
InChIInChI=1S/C10H9ClN2O2/c1-6(14)12-7-2-3-8-9(5-11)13-15-10(8)4-7/h2-4H,5H2,1H3,(H,12,14)
InChIKeyPXQCMTOJUJVUQI-UHFFFAOYSA-N
XLogP2.53
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 52.53
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

N-[3-(2-methylpropanoyl)-1,2-benzoxazol-6-yl]acetamide
CID 118673611
2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-(3,4-dimethylphenyl)acetamide
CID 108792125
N-(2-acetamido-1,3-benzoxazol-6-yl)acetamide
CID 952763
N-(3-acetamido-4-methoxyphenyl)-2-(1,2-benzoxazol-3-yl)acetamide
CID 33310841
(3-ethyl-1,2-benzoxazol-6-yl) acetate
CID 15563065
N-[3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 21358511
N-[3-[(1R)-1-(1,2-benzoxazol-3-ylmethylsulfonylamino)ethyl]phenyl]acetamide
CID 99819845
N-(1,3-benzoxazol-6-yl)acetamide
CID 54228397
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-(1,2-benzoxazol-3-yl)acetamide
CID 71894065
N-[3-methyl-2-(4-methylbenzoyl)-1-benzofuran-6-yl]acetamide
CID 19959494
(3-acetamido-1,2-benzoxazol-6-yl)boronic acid
CID 59410615
2-(1,2-benzoxazol-3-yl)-N-(3-fluoro-4-hydroxyphenyl)acetamide
CID 64781445

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)-1,2-benzoxazol-6-yl]acetamide?
The IUPAC name of N-[3-(chloromethyl)-1,2-benzoxazol-6-yl]acetamide (CID 119084323) is N-[3-(chloromethyl)-1,2-benzoxazol-6-yl]acetamide.
What is the SMILES notation for N-[3-(chloromethyl)-1,2-benzoxazol-6-yl]acetamide?
The canonical SMILES for N-[3-(chloromethyl)-1,2-benzoxazol-6-yl]acetamide is CC(=O)Nc1ccc2c(CCl)noc2c1.
What is the InChIKey of N-[3-(chloromethyl)-1,2-benzoxazol-6-yl]acetamide?
The InChIKey is PXQCMTOJUJVUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2/c1-6(14)12-7-2-3-8-9(5-11)13-15-10(8)4-7/h2-4H,5H2,1H3,(H,12,14).
What are the key properties of N-[3-(chloromethyl)-1,2-benzoxazol-6-yl]acetamide?
N-[3-(chloromethyl)-1,2-benzoxazol-6-yl]acetamide has a molecular weight of 224.65 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)-1,2-benzoxazol-6-yl]acetamide is sourced from PubChem (CID 119084323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).