6-(4-aminobutanoyl)-4H-1,4-benzoxazin-3-one

C12H14N2O3 — CID 82339476

IUPAC6-(4-aminobutanoyl)-4H-1,4-benzoxazin-3-one
SMILESNCCCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H14N2O3/c13-5-1-2-10(15)8-3-4-11-9(6-8)14-12(16)7-17-11/h3-4,6H,1-2,5,7,13H2,(H,14,16)
InChIKeyPKQWLBBCWXTSCT-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.94
Rot. Bonds4

About 6-(4-aminobutanoyl)-4H-1,4-benzoxazin-3-one

6-(4-aminobutanoyl)-4H-1,4-benzoxazin-3-one (PubChem CID 82339476) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 6-(4-aminobutanoyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(4-aminobutanoyl)-4H-1,4-benzoxazin-3-one
PubChem CID82339476
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name6-(4-aminobutanoyl)-4H-1,4-benzoxazin-3-one
SMILESNCCCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H14N2O3/c13-5-1-2-10(15)8-3-4-11-9(6-8)14-12(16)7-17-11/h3-4,6H,1-2,5,7,13H2,(H,14,16)
InChIKeyPKQWLBBCWXTSCT-UHFFFAOYSA-N
XLogP0.94
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one
CID 82136356
6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one
CID 114212567
4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanenitrile
CID 116862102
6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
CID 15035901
6-[3-[di(propan-2-yl)amino]propanoyl]-4H-1,4-benzoxazin-3-one
CID 59028425
4-amino-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-1-one
CID 82341394
1-(3-oxo-4H-1,4-benzoxazin-6-yl)-4-piperidin-1-ylbutane-1,4-dione
CID 110344918
6-(2-cyclobutylacetyl)-4H-1,4-benzoxazin-3-one
CID 103162383
N-cyclopentyl-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 110344917
ethane;6-[5-[2-(2-fluorophenyl)ethyl-methylamino]pentanoyl]-4H-1,4-benzoxazin-3-one
CID 142261033

Frequently Asked Questions

What is the IUPAC name of 6-(4-aminobutanoyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(4-aminobutanoyl)-4H-1,4-benzoxazin-3-one (CID 82339476) is 6-(4-aminobutanoyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(4-aminobutanoyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(4-aminobutanoyl)-4H-1,4-benzoxazin-3-one is NCCCC(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-(4-aminobutanoyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is PKQWLBBCWXTSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c13-5-1-2-10(15)8-3-4-11-9(6-8)14-12(16)7-17-11/h3-4,6H,1-2,5,7,13H2,(H,14,16).
What are the key properties of 6-(4-aminobutanoyl)-4H-1,4-benzoxazin-3-one?
6-(4-aminobutanoyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 234.25 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminobutanoyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82339476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).