6-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one

C14H17NO3 — CID 116928890

IUPAC6-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(CC3(CO)CC3)cc2NC1=O
InChIInChI=1S/C14H17NO3/c1-9-13(17)15-11-6-10(2-3-12(11)18-9)7-14(8-16)4-5-14/h2-3,6,9,16H,4-5,7-8H2,1H3,(H,15,17)
InChIKeyPDFRGNGJXJABCV-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.72
Rot. Bonds3

About 6-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one

6-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 116928890) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 6-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID116928890
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name6-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(CC3(CO)CC3)cc2NC1=O
InChIInChI=1S/C14H17NO3/c1-9-13(17)15-11-6-10(2-3-12(11)18-9)7-14(8-16)4-5-14/h2-3,6,9,16H,4-5,7-8H2,1H3,(H,15,17)
InChIKeyPDFRGNGJXJABCV-UHFFFAOYSA-N
XLogP1.72
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid
CID 96672277
methyl-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamic acid
CID 115171007
6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623121
6-(2-chloroethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82255541
N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl bromide
CID 115193782
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetonitrile
CID 82469609
N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride
CID 115194667
6-[(azetidin-3-ylmethylamino)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 115207554
2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 110770503
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-N-phenylacetamide
CID 110770558
6-[[chloromethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 115263215
6-[[aminomethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 115225912

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one (CID 116928890) is 6-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(CC3(CO)CC3)cc2NC1=O.
What is the InChIKey of 6-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is PDFRGNGJXJABCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9-13(17)15-11-6-10(2-3-12(11)18-9)7-14(8-16)4-5-14/h2-3,6,9,16H,4-5,7-8H2,1H3,(H,15,17).
What are the key properties of 6-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
6-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 247.29 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116928890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).