6-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methyl-1,4-benzoxazin-3-one

C14H17NO3 — CID 116928889

IUPAC6-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(CC3(CO)CC3)cc21
InChIInChI=1S/C14H17NO3/c1-15-11-6-10(7-14(9-16)4-5-14)2-3-12(11)18-8-13(15)17/h2-3,6,16H,4-5,7-9H2,1H3
InChIKeyZNZRUUPHTASFAN-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.36
Rot. Bonds3

About 6-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methyl-1,4-benzoxazin-3-one

6-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 116928889) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 6-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methyl-1,4-benzoxazin-3-one
PubChem CID116928889
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name6-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(CC3(CO)CC3)cc21
InChIInChI=1S/C14H17NO3/c1-15-11-6-10(7-14(9-16)4-5-14)2-3-12(11)18-8-13(15)17/h2-3,6,16H,4-5,7-9H2,1H3
InChIKeyZNZRUUPHTASFAN-UHFFFAOYSA-N
XLogP1.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methyl-1,4-benzoxazin-3-one (CID 116928889) is 6-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)COc2ccc(CC3(CO)CC3)cc21.
What is the InChIKey of 6-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is ZNZRUUPHTASFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-15-11-6-10(7-14(9-16)4-5-14)2-3-12(11)18-8-13(15)17/h2-3,6,16H,4-5,7-9H2,1H3.
What are the key properties of 6-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methyl-1,4-benzoxazin-3-one?
6-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 247.29 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 116928889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).