2-ethyl-6-propan-2-yl-4H-1,4-benzoxazin-3-one

C13H17NO2 — CID 82177336

IUPAC2-ethyl-6-propan-2-yl-4H-1,4-benzoxazin-3-one
SMILESCCC1Oc2ccc(C(C)C)cc2NC1=O
InChIInChI=1S/C13H17NO2/c1-4-11-13(15)14-10-7-9(8(2)3)5-6-12(10)16-11/h5-8,11H,4H2,1-3H3,(H,14,15)
InChIKeySCUCQVWVLBUAEM-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.92
Rot. Bonds2

About 2-ethyl-6-propan-2-yl-4H-1,4-benzoxazin-3-one

2-ethyl-6-propan-2-yl-4H-1,4-benzoxazin-3-one (PubChem CID 82177336) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-ethyl-6-propan-2-yl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-ethyl-6-propan-2-yl-4H-1,4-benzoxazin-3-one
PubChem CID82177336
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-ethyl-6-propan-2-yl-4H-1,4-benzoxazin-3-one
SMILESCCC1Oc2ccc(C(C)C)cc2NC1=O
InChIInChI=1S/C13H17NO2/c1-4-11-13(15)14-10-7-9(8(2)3)5-6-12(10)16-11/h5-8,11H,4H2,1-3H3,(H,14,15)
InChIKeySCUCQVWVLBUAEM-UHFFFAOYSA-N
XLogP2.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-aminoethyl)-6-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82231668
2-ethyl-6-ethylsulfanyl-4H-1,4-benzoxazin-3-one
CID 82355428
6-(3-aminopropyl)-2-ethyl-4H-1,4-benzoxazin-3-one
CID 82339508
N,2-diethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 82355179
N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119806820
2-(4-aminophenyl)-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]acetamide;hydrochloride
CID 119806806
2-ethyl-7-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
CID 118325292
2-ethyl-N-(2-hydroxyethyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 82355158
4-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]butanamide
CID 119336842
(2S)-2-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-methylpentanamide
CID 119806857
2-ethyl-7-[1-[(4-methoxypyrimidin-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 122143448
N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-(methylamino)butanamide
CID 119806809

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-propan-2-yl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-ethyl-6-propan-2-yl-4H-1,4-benzoxazin-3-one (CID 82177336) is 2-ethyl-6-propan-2-yl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-ethyl-6-propan-2-yl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-ethyl-6-propan-2-yl-4H-1,4-benzoxazin-3-one is CCC1Oc2ccc(C(C)C)cc2NC1=O.
What is the InChIKey of 2-ethyl-6-propan-2-yl-4H-1,4-benzoxazin-3-one?
The InChIKey is SCUCQVWVLBUAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-4-11-13(15)14-10-7-9(8(2)3)5-6-12(10)16-11/h5-8,11H,4H2,1-3H3,(H,14,15).
What are the key properties of 2-ethyl-6-propan-2-yl-4H-1,4-benzoxazin-3-one?
2-ethyl-6-propan-2-yl-4H-1,4-benzoxazin-3-one has a molecular weight of 219.28 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-propan-2-yl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82177336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).