5-(3-chloropropyl)-3-methyl-1,3-benzoxazol-2-one

C11H12ClNO2 — CID 116926676

IUPAC5-(3-chloropropyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(CCCCl)cc21
InChIInChI=1S/C11H12ClNO2/c1-13-9-7-8(3-2-6-12)4-5-10(9)15-11(13)14/h4-5,7H,2-3,6H2,1H3
InChIKeyKAOHWNJDWOWTIC-UHFFFAOYSA-N
MW225.67 g/mol
LogP2.30
Rot. Bonds3

About 5-(3-chloropropyl)-3-methyl-1,3-benzoxazol-2-one

5-(3-chloropropyl)-3-methyl-1,3-benzoxazol-2-one (PubChem CID 116926676) has the molecular formula C11H12ClNO2 and a molecular weight of 225.67 g/mol. Its IUPAC name is 5-(3-chloropropyl)-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(3-chloropropyl)-3-methyl-1,3-benzoxazol-2-one
PubChem CID116926676
Molecular FormulaC11H12ClNO2
Molecular Weight225.67 g/mol
Exact Mass225.06
IUPAC Name5-(3-chloropropyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(CCCCl)cc21
InChIInChI=1S/C11H12ClNO2/c1-13-9-7-8(3-2-6-12)4-5-10(9)15-11(13)14/h4-5,7H,2-3,6H2,1H3
InChIKeyKAOHWNJDWOWTIC-UHFFFAOYSA-N
XLogP2.30
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.67
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-chloropropyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115215767
6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)hexanoic acid
CID 98033149
3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid
CID 82494222
(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylazanium
CID 143272906
3-methyl-5-[2-(methylaminomethylamino)ethyl]-1,3-benzoxazol-2-one
CID 115227229
3-chloro-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]propanamide
CID 115162534
2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid
CID 116926949
methyl-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]cyanamide
CID 117043553
5-[(2-aminoethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115195345
(E)-5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pent-2-enoic acid
CID 116865969
5-[2-(dimethylsulfamoylamino)ethyl]-3-methyl-2-oxo-1,3-benzoxazole
CID 110792287
1-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]-3-propylurea
CID 110776303

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloropropyl)-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-(3-chloropropyl)-3-methyl-1,3-benzoxazol-2-one (CID 116926676) is 5-(3-chloropropyl)-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(3-chloropropyl)-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(3-chloropropyl)-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2ccc(CCCCl)cc21.
What is the InChIKey of 5-(3-chloropropyl)-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is KAOHWNJDWOWTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-13-9-7-8(3-2-6-12)4-5-10(9)15-11(13)14/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 5-(3-chloropropyl)-3-methyl-1,3-benzoxazol-2-one?
5-(3-chloropropyl)-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 225.67 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloropropyl)-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 116926676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).