6-ethyl-2,2-dimethyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one

C12H17NO2 — CID 143588825

IUPAC6-ethyl-2,2-dimethyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one
SMILESCCC1=CC2NC(=O)C(C)(C)OC2C=C1
InChIInChI=1S/C12H17NO2/c1-4-8-5-6-10-9(7-8)13-11(14)12(2,3)15-10/h5-7,9-10H,4H2,1-3H3,(H,13,14)
InChIKeyXIYKYNOCRBXZAL-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.55
Rot. Bonds1

About 6-ethyl-2,2-dimethyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one

6-ethyl-2,2-dimethyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one (PubChem CID 143588825) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 6-ethyl-2,2-dimethyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-ethyl-2,2-dimethyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one
PubChem CID143588825
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name6-ethyl-2,2-dimethyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one
SMILESCCC1=CC2NC(=O)C(C)(C)OC2C=C1
InChIInChI=1S/C12H17NO2/c1-4-8-5-6-10-9(7-8)13-11(14)12(2,3)15-10/h5-7,9-10H,4H2,1-3H3,(H,13,14)
InChIKeyXIYKYNOCRBXZAL-UHFFFAOYSA-N
XLogP1.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-ethyl-2,2-dimethyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-N-[(E)-2-[(E)-(3-fluorocyclohexa-2,4-dien-1-ylidene)methyl]-4-(3-methoxypropoxy)but-2-enyl]morpholine-2-carboxamide
CID 126583350
4,6-Diethyl-7-fluoro-4a,8a-dihydro-1,4-benzoxazin-3-one
CID 173354265
6-hydroxy-4a,8a-dihydro-4H-1,4-benzoxazin-3-one
CID 57575909
4a,8a-dihydro-4H-1,4-benzoxazin-3-one
CID 59841461
7-iodo-4a,8a-dihydro-4H-1,4-benzoxazin-3-one
CID 68116349
4-propyl-5,6a-dihydro-4aH-chromeno[4,3-b][1,4]oxazin-3-one
CID 70046311
6-methyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one
CID 89029380
(2R)-2,6-dimethyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one
CID 89245768
ethyl 2-(3-oxo-4a,8a-dihydro-4H-1,4-benzoxazin-7-yl)propanoate
CID 90281868
5-(cyclohexa-1,5-dien-1-ylmethoxy)-2-methyl-2,3-dihydro-1H-pyridin-6-one
CID 123673182
2-Methyl-5-(oxomethylidene)-4,4a-dihydro-1,4-benzoxazin-3-one
CID 140970602
N-(5,6-dimethyl-6-propoxycyclohexa-2,4-dien-1-yl)propanamide
CID 142122290

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2,2-dimethyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-ethyl-2,2-dimethyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one (CID 143588825) is 6-ethyl-2,2-dimethyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-ethyl-2,2-dimethyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-ethyl-2,2-dimethyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one is CCC1=CC2NC(=O)C(C)(C)OC2C=C1.
What is the InChIKey of 6-ethyl-2,2-dimethyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one?
The InChIKey is XIYKYNOCRBXZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-4-8-5-6-10-9(7-8)13-11(14)12(2,3)15-10/h5-7,9-10H,4H2,1-3H3,(H,13,14).
What are the key properties of 6-ethyl-2,2-dimethyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one?
6-ethyl-2,2-dimethyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one has a molecular weight of 207.27 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2,2-dimethyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 143588825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).