6-[(5-methylfuran-2-yl)methylamino]-4H-1,4-benzoxazin-3-one

C14H14N2O3 — CID 28651607

IUPAC6-[(5-methylfuran-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(CNc2ccc3c(c2)NC(=O)CO3)o1
InChIInChI=1S/C14H14N2O3/c1-9-2-4-11(19-9)7-15-10-3-5-13-12(6-10)16-14(17)8-18-13/h2-6,15H,7-8H2,1H3,(H,16,17)
InChIKeyHQYIVHYPSIFOLF-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.53
Rot. Bonds3

About 6-[(5-methylfuran-2-yl)methylamino]-4H-1,4-benzoxazin-3-one

6-[(5-methylfuran-2-yl)methylamino]-4H-1,4-benzoxazin-3-one (PubChem CID 28651607) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 6-[(5-methylfuran-2-yl)methylamino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(5-methylfuran-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
PubChem CID28651607
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name6-[(5-methylfuran-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(CNc2ccc3c(c2)NC(=O)CO3)o1
InChIInChI=1S/C14H14N2O3/c1-9-2-4-11(19-9)7-15-10-3-5-13-12(6-10)16-14(17)8-18-13/h2-6,15H,7-8H2,1H3,(H,16,17)
InChIKeyHQYIVHYPSIFOLF-UHFFFAOYSA-N
XLogP2.53
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(1S)-1-[(5-methylfuran-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 34541568
6-[1-[(5-methylfuran-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 51078445
6-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651570
6-[(2-ethylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 62390858
6-(azetidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 115207268
6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 60789039
6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075325
6-[(2-methylpyrimidin-4-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 62747139
6-[(1-methylpyrazol-4-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651694
6-(pyrrolidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 115208592
6-[(2-ethylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 115761931
2-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile
CID 115129016

Frequently Asked Questions

What is the IUPAC name of 6-[(5-methylfuran-2-yl)methylamino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(5-methylfuran-2-yl)methylamino]-4H-1,4-benzoxazin-3-one (CID 28651607) is 6-[(5-methylfuran-2-yl)methylamino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(5-methylfuran-2-yl)methylamino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(5-methylfuran-2-yl)methylamino]-4H-1,4-benzoxazin-3-one is Cc1ccc(CNc2ccc3c(c2)NC(=O)CO3)o1.
What is the InChIKey of 6-[(5-methylfuran-2-yl)methylamino]-4H-1,4-benzoxazin-3-one?
The InChIKey is HQYIVHYPSIFOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-9-2-4-11(19-9)7-15-10-3-5-13-12(6-10)16-14(17)8-18-13/h2-6,15H,7-8H2,1H3,(H,16,17).
What are the key properties of 6-[(5-methylfuran-2-yl)methylamino]-4H-1,4-benzoxazin-3-one?
6-[(5-methylfuran-2-yl)methylamino]-4H-1,4-benzoxazin-3-one has a molecular weight of 258.28 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-methylfuran-2-yl)methylamino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 28651607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).