6-(chloromethyl)-3-methyl-1,3-benzoxazol-2-one

C9H8ClNO2 — CID 15840729

IUPAC6-(chloromethyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(CCl)ccc21
InChIInChI=1S/C9H8ClNO2/c1-11-7-3-2-6(5-10)4-8(7)13-9(11)12/h2-4H,5H2,1H3
InChIKeyRPTVGPBAVWDIEM-UHFFFAOYSA-N
MW197.62 g/mol
LogP1.87
Rot. Bonds1

About 6-(chloromethyl)-3-methyl-1,3-benzoxazol-2-one

6-(chloromethyl)-3-methyl-1,3-benzoxazol-2-one (PubChem CID 15840729) has the molecular formula C9H8ClNO2 and a molecular weight of 197.62 g/mol. Its IUPAC name is 6-(chloromethyl)-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(chloromethyl)-3-methyl-1,3-benzoxazol-2-one
PubChem CID15840729
Molecular FormulaC9H8ClNO2
Molecular Weight197.62 g/mol
Exact Mass197.02
IUPAC Name6-(chloromethyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(CCl)ccc21
InChIInChI=1S/C9H8ClNO2/c1-11-7-3-2-6(5-10)4-8(7)13-9(11)12/h2-4H,5H2,1H3
InChIKeyRPTVGPBAVWDIEM-UHFFFAOYSA-N
XLogP1.87
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 51.87
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

3-Benzyl-5-methyl-3H-benzooxazol-2-one
CID 1087842
2-Benzoxazolinone, 3-methyl-
CID 30846
3-benzyl-5-fluorobenzo[d]oxazol-2(3H)-one
CID 52942744
3-(5-Chloranyl-6-Methyl-2-Oxidanylidene-1,3-Benzoxazol-3-Yl)propanoic Acid
CID 118174579
3-[(3-Methoxyphenyl)methyl]-1,3-benzoxazol-2-one
CID 2086421
3-[(3-Fluorophenyl)methyl]-1,3-benzoxazol-2-one
CID 8071109
2(3H)-Benzoxazolone, 3-ethyl-
CID 35453
6-methyl-1,3-benzoxazol-2(3H)-one
CID 322634
3-benzyl-6-methylbenzo[d]oxazol-2(3H)-one
CID 52950186
6-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzoxazol-2-one
CID 10408385
3-[3-(3-methylphenoxy)propyl]-1,3-benzoxazol-2(3H)-one
CID 2147692
3-(3-Chlorobenzyl)-2,3-dihydro-1,3-benzoxazol-2-one
CID 2744506

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-(chloromethyl)-3-methyl-1,3-benzoxazol-2-one (CID 15840729) is 6-(chloromethyl)-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(chloromethyl)-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(chloromethyl)-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(CCl)ccc21.
What is the InChIKey of 6-(chloromethyl)-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is RPTVGPBAVWDIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO2/c1-11-7-3-2-6(5-10)4-8(7)13-9(11)12/h2-4H,5H2,1H3.
What are the key properties of 6-(chloromethyl)-3-methyl-1,3-benzoxazol-2-one?
6-(chloromethyl)-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 197.62 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 15840729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).