2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl chloride

C9H5Cl2NO3 — CID 12547768

IUPAC2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl chloride
SMILESO=C(Cl)Cn1c(=O)oc2ccc(Cl)cc21
InChIInChI=1S/C9H5Cl2NO3/c10-5-1-2-7-6(3-5)12(4-8(11)13)9(14)15-7/h1-3H,4H2
InChIKeyHRYYZNWFWVMALX-UHFFFAOYSA-N
MW246.05 g/mol
LogP2.01
Rot. Bonds2

About 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl chloride

2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl chloride (PubChem CID 12547768) has the molecular formula C9H5Cl2NO3 and a molecular weight of 246.05 g/mol. Its IUPAC name is 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl chloride.

Molecular Properties

Compound Name2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl chloride
PubChem CID12547768
Molecular FormulaC9H5Cl2NO3
Molecular Weight246.05 g/mol
Exact Mass244.96
IUPAC Name2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl chloride
SMILESO=C(Cl)Cn1c(=O)oc2ccc(Cl)cc21
InChIInChI=1S/C9H5Cl2NO3/c10-5-1-2-7-6(3-5)12(4-8(11)13)9(14)15-7/h1-3H,4H2
InChIKeyHRYYZNWFWVMALX-UHFFFAOYSA-N
XLogP2.01
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.05
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-2-oxopropyl)-5-chloro-1,3-benzoxazol-2-one
CID 12577340
1-[(5-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]piperidine-4-carboxamide
CID 47023313
methyl 8-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)octanoate
CID 12961165
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methylacetamide
CID 8986285
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 124828099
5-chloro-3-(piperidin-4-ylmethyl)-1,3-benzoxazol-2-one
CID 82105315
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 25185113
5-chloro-3-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 46970893
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-ethylacetamide
CID 20949278
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid
CID 82344618
2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 2145483
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 51688263

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl chloride?
The IUPAC name of 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl chloride (CID 12547768) is 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl chloride.
What is the SMILES notation for 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl chloride?
The canonical SMILES for 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl chloride is O=C(Cl)Cn1c(=O)oc2ccc(Cl)cc21.
What is the InChIKey of 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl chloride?
The InChIKey is HRYYZNWFWVMALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2NO3/c10-5-1-2-7-6(3-5)12(4-8(11)13)9(14)15-7/h1-3H,4H2.
What are the key properties of 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl chloride?
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl chloride has a molecular weight of 246.05 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl chloride is sourced from PubChem (CID 12547768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).