3-(3-bromo-2-oxopropyl)-5-chloro-1,3-benzoxazol-2-one

C10H7BrClNO3 — CID 12577340

IUPAC3-(3-bromo-2-oxopropyl)-5-chloro-1,3-benzoxazol-2-one
SMILESO=C(CBr)Cn1c(=O)oc2ccc(Cl)cc21
InChIInChI=1S/C10H7BrClNO3/c11-4-7(14)5-13-8-3-6(12)1-2-9(8)16-10(13)15/h1-3H,4-5H2
InChIKeyIKTXCMYQTXSDIT-UHFFFAOYSA-N
MW304.53 g/mol
LogP2.21
Rot. Bonds3

About 3-(3-bromo-2-oxopropyl)-5-chloro-1,3-benzoxazol-2-one

3-(3-bromo-2-oxopropyl)-5-chloro-1,3-benzoxazol-2-one (PubChem CID 12577340) has the molecular formula C10H7BrClNO3 and a molecular weight of 304.53 g/mol. Its IUPAC name is 3-(3-bromo-2-oxopropyl)-5-chloro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-(3-bromo-2-oxopropyl)-5-chloro-1,3-benzoxazol-2-one
PubChem CID12577340
Molecular FormulaC10H7BrClNO3
Molecular Weight304.53 g/mol
Exact Mass302.93
IUPAC Name3-(3-bromo-2-oxopropyl)-5-chloro-1,3-benzoxazol-2-one
SMILESO=C(CBr)Cn1c(=O)oc2ccc(Cl)cc21
InChIInChI=1S/C10H7BrClNO3/c11-4-7(14)5-13-8-3-6(12)1-2-9(8)16-10(13)15/h1-3H,4-5H2
InChIKeyIKTXCMYQTXSDIT-UHFFFAOYSA-N
XLogP2.21
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.53
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl chloride
CID 12547768
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-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 46978053
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
5-nitro-3-(2-oxobutyl)-1,3-benzoxazol-2-one
CID 62040396
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid
CID 82344618

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-oxopropyl)-5-chloro-1,3-benzoxazol-2-one?
The IUPAC name of 3-(3-bromo-2-oxopropyl)-5-chloro-1,3-benzoxazol-2-one (CID 12577340) is 3-(3-bromo-2-oxopropyl)-5-chloro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-(3-bromo-2-oxopropyl)-5-chloro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-(3-bromo-2-oxopropyl)-5-chloro-1,3-benzoxazol-2-one is O=C(CBr)Cn1c(=O)oc2ccc(Cl)cc21.
What is the InChIKey of 3-(3-bromo-2-oxopropyl)-5-chloro-1,3-benzoxazol-2-one?
The InChIKey is IKTXCMYQTXSDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClNO3/c11-4-7(14)5-13-8-3-6(12)1-2-9(8)16-10(13)15/h1-3H,4-5H2.
What are the key properties of 3-(3-bromo-2-oxopropyl)-5-chloro-1,3-benzoxazol-2-one?
3-(3-bromo-2-oxopropyl)-5-chloro-1,3-benzoxazol-2-one has a molecular weight of 304.53 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-oxopropyl)-5-chloro-1,3-benzoxazol-2-one is sourced from PubChem (CID 12577340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).