2-(chloromethyl)-6,6-dimethyl-5,7-dihydro-1,3-benzoxazol-4-one

C10H12ClNO2 — CID 11229625

IUPAC2-(chloromethyl)-6,6-dimethyl-5,7-dihydro-1,3-benzoxazol-4-one
SMILESCC1(C)CC(=O)c2nc(CCl)oc2C1
InChIInChI=1S/C10H12ClNO2/c1-10(2)3-6(13)9-7(4-10)14-8(5-11)12-9/h3-5H2,1-2H3
InChIKeySOSMHGHRFZWGPP-UHFFFAOYSA-N
MW213.66 g/mol
LogP2.57
Rot. Bonds1

About 2-(chloromethyl)-6,6-dimethyl-5,7-dihydro-1,3-benzoxazol-4-one

2-(chloromethyl)-6,6-dimethyl-5,7-dihydro-1,3-benzoxazol-4-one (PubChem CID 11229625) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is 2-(chloromethyl)-6,6-dimethyl-5,7-dihydro-1,3-benzoxazol-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-6,6-dimethyl-5,7-dihydro-1,3-benzoxazol-4-one
PubChem CID11229625
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Name2-(chloromethyl)-6,6-dimethyl-5,7-dihydro-1,3-benzoxazol-4-one
SMILESCC1(C)CC(=O)c2nc(CCl)oc2C1
InChIInChI=1S/C10H12ClNO2/c1-10(2)3-6(13)9-7(4-10)14-8(5-11)12-9/h3-5H2,1-2H3
InChIKeySOSMHGHRFZWGPP-UHFFFAOYSA-N
XLogP2.57
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6,6-dimethyl-5,7-dihydro-1,3-benzoxazol-4-one?
The IUPAC name of 2-(chloromethyl)-6,6-dimethyl-5,7-dihydro-1,3-benzoxazol-4-one (CID 11229625) is 2-(chloromethyl)-6,6-dimethyl-5,7-dihydro-1,3-benzoxazol-4-one.
What is the SMILES notation for 2-(chloromethyl)-6,6-dimethyl-5,7-dihydro-1,3-benzoxazol-4-one?
The canonical SMILES for 2-(chloromethyl)-6,6-dimethyl-5,7-dihydro-1,3-benzoxazol-4-one is CC1(C)CC(=O)c2nc(CCl)oc2C1.
What is the InChIKey of 2-(chloromethyl)-6,6-dimethyl-5,7-dihydro-1,3-benzoxazol-4-one?
The InChIKey is SOSMHGHRFZWGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-10(2)3-6(13)9-7(4-10)14-8(5-11)12-9/h3-5H2,1-2H3.
What are the key properties of 2-(chloromethyl)-6,6-dimethyl-5,7-dihydro-1,3-benzoxazol-4-one?
2-(chloromethyl)-6,6-dimethyl-5,7-dihydro-1,3-benzoxazol-4-one has a molecular weight of 213.66 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6,6-dimethyl-5,7-dihydro-1,3-benzoxazol-4-one is sourced from PubChem (CID 11229625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).