6-[(3-methylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one

C13H16N2O2 — CID 104860016

IUPAC6-[(3-methylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one
SMILESCC1CC(Nc2ccc3c(c2)NC(=O)CO3)C1
InChIInChI=1S/C13H16N2O2/c1-8-4-10(5-8)14-9-2-3-12-11(6-9)15-13(16)7-17-12/h2-3,6,8,10,14H,4-5,7H2,1H3,(H,15,16)
InChIKeyROYNZTUUDWRVNU-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.23
Rot. Bonds2

About 6-[(3-methylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one

6-[(3-methylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one (PubChem CID 104860016) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 6-[(3-methylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(3-methylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one
PubChem CID104860016
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name6-[(3-methylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one
SMILESCC1CC(Nc2ccc3c(c2)NC(=O)CO3)C1
InChIInChI=1S/C13H16N2O2/c1-8-4-10(5-8)14-9-2-3-12-11(6-9)15-13(16)7-17-12/h2-3,6,8,10,14H,4-5,7H2,1H3,(H,15,16)
InChIKeyROYNZTUUDWRVNU-UHFFFAOYSA-N
XLogP2.23
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-[(3-ethoxycyclobutyl)amino]-4H-1,4-benzoxazin-3-one
CID 112561898
6-[(3-cyclopropylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one
CID 64594254
6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one
CID 112633272
6-(thian-3-ylamino)-4H-1,4-benzoxazin-3-one
CID 62871056
6-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-4H-1,4-benzoxazin-3-one
CID 79908581
6-(1-cyclohexylethylamino)-4H-1,4-benzoxazin-3-one
CID 43767738
6-[(4,4-dimethylthian-3-yl)amino]-4H-1,4-benzoxazin-3-one
CID 79952207
6-[(1-prop-2-ynylpiperidin-4-yl)amino]-4H-1,4-benzoxazin-3-one
CID 43767742
(2S)-4-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)azetidine-2-carboxamide
CID 59802652
2-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile
CID 115129016
6-(hexan-3-ylamino)-4H-1,4-benzoxazin-3-one
CID 103930958
6-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-4H-1,4-benzoxazin-3-one
CID 43767741

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(3-methylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one (CID 104860016) is 6-[(3-methylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(3-methylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(3-methylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one is CC1CC(Nc2ccc3c(c2)NC(=O)CO3)C1.
What is the InChIKey of 6-[(3-methylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is ROYNZTUUDWRVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-8-4-10(5-8)14-9-2-3-12-11(6-9)15-13(16)7-17-12/h2-3,6,8,10,14H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 6-[(3-methylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one?
6-[(3-methylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 232.28 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 104860016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).