2-(1-hydroxycyclopentyl)-1-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

C16H21NO3 — CID 111540324

IUPAC2-(1-hydroxycyclopentyl)-1-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESCc1ccc2c(c1)OCCN2C(=O)CC1(O)CCCC1
InChIInChI=1S/C16H21NO3/c1-12-4-5-13-14(10-12)20-9-8-17(13)15(18)11-16(19)6-2-3-7-16/h4-5,10,19H,2-3,6-9,11H2,1H3
InChIKeyWYJAMNYXJDJGPX-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.42
Rot. Bonds2

About 2-(1-hydroxycyclopentyl)-1-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

2-(1-hydroxycyclopentyl)-1-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (PubChem CID 111540324) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-(1-hydroxycyclopentyl)-1-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.

Molecular Properties

Compound Name2-(1-hydroxycyclopentyl)-1-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
PubChem CID111540324
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-(1-hydroxycyclopentyl)-1-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESCc1ccc2c(c1)OCCN2C(=O)CC1(O)CCCC1
InChIInChI=1S/C16H21NO3/c1-12-4-5-13-14(10-12)20-9-8-17(13)15(18)11-16(19)6-2-3-7-16/h4-5,10,19H,2-3,6-9,11H2,1H3
InChIKeyWYJAMNYXJDJGPX-UHFFFAOYSA-N
XLogP2.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxycyclopentyl)-1-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The IUPAC name of 2-(1-hydroxycyclopentyl)-1-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (CID 111540324) is 2-(1-hydroxycyclopentyl)-1-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.
What is the SMILES notation for 2-(1-hydroxycyclopentyl)-1-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The canonical SMILES for 2-(1-hydroxycyclopentyl)-1-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is Cc1ccc2c(c1)OCCN2C(=O)CC1(O)CCCC1.
What is the InChIKey of 2-(1-hydroxycyclopentyl)-1-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The InChIKey is WYJAMNYXJDJGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12-4-5-13-14(10-12)20-9-8-17(13)15(18)11-16(19)6-2-3-7-16/h4-5,10,19H,2-3,6-9,11H2,1H3.
What are the key properties of 2-(1-hydroxycyclopentyl)-1-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
2-(1-hydroxycyclopentyl)-1-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone has a molecular weight of 275.35 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxycyclopentyl)-1-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is sourced from PubChem (CID 111540324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).