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

C14H13BrN2O3 — CID 103817840

IUPAC6-[(3-bromofuran-2-yl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(NCc3occc3Br)cc2NC1=O
InChIInChI=1S/C14H13BrN2O3/c1-8-14(18)17-11-6-9(2-3-12(11)20-8)16-7-13-10(15)4-5-19-13/h2-6,8,16H,7H2,1H3,(H,17,18)
InChIKeyLSSYCTMXAZNTHP-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.37
Rot. Bonds3

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

6-[(3-bromofuran-2-yl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 103817840) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 6-[(3-bromofuran-2-yl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(3-bromofuran-2-yl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID103817840
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name6-[(3-bromofuran-2-yl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(NCc3occc3Br)cc2NC1=O
InChIInChI=1S/C14H13BrN2O3/c1-8-14(18)17-11-6-9(2-3-12(11)20-8)16-7-13-10(15)4-5-19-13/h2-6,8,16H,7H2,1H3,(H,17,18)
InChIKeyLSSYCTMXAZNTHP-UHFFFAOYSA-N
XLogP3.37
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.37
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-[(2-bromophenyl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one
CID 43232161
6-(2-hydroxyethylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82494411
2-methyl-6-(1,3-thiazol-2-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 55248527
6-(cyclopropylmethylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 43685723
6-(3-chloropropylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 115215423
2-methyl-6-[(5-methyl-2-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 81307304
2-methyl-6-(2-methylbutylamino)-4H-1,4-benzoxazin-3-one
CID 43685669
2-methyl-6-(3-oxobutylamino)-4H-1,4-benzoxazin-3-one
CID 115235415
(E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enoic acid
CID 115236902
2-methyl-6-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 60697346
4-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide
CID 25346604
2-methyl-6-(2-methylpentylamino)-4H-1,4-benzoxazin-3-one
CID 43685662

Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromofuran-2-yl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(3-bromofuran-2-yl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one (CID 103817840) is 6-[(3-bromofuran-2-yl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(3-bromofuran-2-yl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(3-bromofuran-2-yl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(NCc3occc3Br)cc2NC1=O.
What is the InChIKey of 6-[(3-bromofuran-2-yl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is LSSYCTMXAZNTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-8-14(18)17-11-6-9(2-3-12(11)20-8)16-7-13-10(15)4-5-19-13/h2-6,8,16H,7H2,1H3,(H,17,18).
What are the key properties of 6-[(3-bromofuran-2-yl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one?
6-[(3-bromofuran-2-yl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 337.17 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromofuran-2-yl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 103817840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).