6-[(2,2-dimethylcyclopropyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one

C14H17NO3 — CID 107002512

IUPAC6-[(2,2-dimethylcyclopropyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(O)C3CC3(C)C)ccc21
InChIInChI=1S/C14H17NO3/c1-14(2)7-9(14)12(16)8-4-5-10-11(6-8)18-13(17)15(10)3/h4-6,9,12,16H,7H2,1-3H3
InChIKeyVPBWVPDBZQMVFZ-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.21
Rot. Bonds2

About 6-[(2,2-dimethylcyclopropyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one

6-[(2,2-dimethylcyclopropyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 107002512) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 6-[(2,2-dimethylcyclopropyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(2,2-dimethylcyclopropyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID107002512
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name6-[(2,2-dimethylcyclopropyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(O)C3CC3(C)C)ccc21
InChIInChI=1S/C14H17NO3/c1-14(2)7-9(14)12(16)8-4-5-10-11(6-8)18-13(17)15(10)3/h4-6,9,12,16H,7H2,1-3H3
InChIKeyVPBWVPDBZQMVFZ-UHFFFAOYSA-N
XLogP2.21
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,2-dimethylcyclopropyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(2,2-dimethylcyclopropyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one (CID 107002512) is 6-[(2,2-dimethylcyclopropyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(2,2-dimethylcyclopropyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(2,2-dimethylcyclopropyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(C(O)C3CC3(C)C)ccc21.
What is the InChIKey of 6-[(2,2-dimethylcyclopropyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is VPBWVPDBZQMVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-14(2)7-9(14)12(16)8-4-5-10-11(6-8)18-13(17)15(10)3/h4-6,9,12,16H,7H2,1-3H3.
What are the key properties of 6-[(2,2-dimethylcyclopropyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one?
6-[(2,2-dimethylcyclopropyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 247.29 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,2-dimethylcyclopropyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 107002512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).