7-[1-(hydroxymethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one

C14H17NO3 — CID 116995109

IUPAC7-[1-(hydroxymethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2cc(C3(CO)CC3)ccc2NC1=O
InChIInChI=1S/C14H17NO3/c1-13(2)12(17)15-10-4-3-9(7-11(10)18-13)14(8-16)5-6-14/h3-4,7,16H,5-6,8H2,1-2H3,(H,15,17)
InChIKeyZEGXFRUUALQIQD-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.82
Rot. Bonds2

About 7-[1-(hydroxymethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one

7-[1-(hydroxymethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 116995109) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 7-[1-(hydroxymethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[1-(hydroxymethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID116995109
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name7-[1-(hydroxymethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2cc(C3(CO)CC3)ccc2NC1=O
InChIInChI=1S/C14H17NO3/c1-13(2)12(17)15-10-4-3-9(7-11(10)18-13)14(8-16)5-6-14/h3-4,7,16H,5-6,8H2,1-2H3,(H,15,17)
InChIKeyZEGXFRUUALQIQD-UHFFFAOYSA-N
XLogP1.82
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-[1-(hydroxymethyl)cyclobutyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 116995114
7-(1-hydroxybutan-2-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 116995119
ethane;2,2,7-trimethyl-4H-1,4-benzoxazin-3-one
CID 143767422
2,2-dimethyl-7-pentan-3-yl-4H-1,4-benzoxazin-3-one
CID 126576094
methyl 2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)acetate
CID 96536580
[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]methanol
CID 116989014
6-[(1-hydroxycyclopropyl)methyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 117370522
2-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetic acid
CID 117341832
7-(3,4-dihydro-1H-isochromen-6-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 136554513
7-(3-amino-2-methylpropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 116995064
N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)-N-sulfanylmethanesulfonamide
CID 135247492
7-[1-(aminomethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzothiazin-3-one
CID 116994640

Frequently Asked Questions

What is the IUPAC name of 7-[1-(hydroxymethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[1-(hydroxymethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one (CID 116995109) is 7-[1-(hydroxymethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[1-(hydroxymethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[1-(hydroxymethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one is CC1(C)Oc2cc(C3(CO)CC3)ccc2NC1=O.
What is the InChIKey of 7-[1-(hydroxymethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is ZEGXFRUUALQIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-13(2)12(17)15-10-4-3-9(7-11(10)18-13)14(8-16)5-6-14/h3-4,7,16H,5-6,8H2,1-2H3,(H,15,17).
What are the key properties of 7-[1-(hydroxymethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
7-[1-(hydroxymethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 247.29 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(hydroxymethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116995109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).