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

C16H15BrN2O2 — CID 43232161

IUPAC6-[(2-bromophenyl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(NCc3ccccc3Br)cc2NC1=O
InChIInChI=1S/C16H15BrN2O2/c1-10-16(20)19-14-8-12(6-7-15(14)21-10)18-9-11-4-2-3-5-13(11)17/h2-8,10,18H,9H2,1H3,(H,19,20)
InChIKeyAHLXRUDCGQFMTH-UHFFFAOYSA-N
MW347.21 g/mol
LogP3.78
Rot. Bonds3

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

6-[(2-bromophenyl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 43232161) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is 6-[(2-bromophenyl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(2-bromophenyl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID43232161
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC Name6-[(2-bromophenyl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(NCc3ccccc3Br)cc2NC1=O
InChIInChI=1S/C16H15BrN2O2/c1-10-16(20)19-14-8-12(6-7-15(14)21-10)18-9-11-4-2-3-5-13(11)17/h2-8,10,18H,9H2,1H3,(H,19,20)
InChIKeyAHLXRUDCGQFMTH-UHFFFAOYSA-N
XLogP3.78
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.78
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-bromofuran-2-yl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one
CID 103817840
6-(2-hydroxyethylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82494411
2-(2-fluorophenyl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
CID 9145610
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-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 60697346
2-methyl-6-(2-methylpentylamino)-4H-1,4-benzoxazin-3-one
CID 43685662
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(2-methylphenyl)propanamide
CID 110778176
N-[2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 9145472

Frequently Asked Questions

What is the IUPAC name of 6-[(2-bromophenyl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(2-bromophenyl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one (CID 43232161) is 6-[(2-bromophenyl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(2-bromophenyl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(2-bromophenyl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(NCc3ccccc3Br)cc2NC1=O.
What is the InChIKey of 6-[(2-bromophenyl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is AHLXRUDCGQFMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c1-10-16(20)19-14-8-12(6-7-15(14)21-10)18-9-11-4-2-3-5-13(11)17/h2-8,10,18H,9H2,1H3,(H,19,20).
What are the key properties of 6-[(2-bromophenyl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one?
6-[(2-bromophenyl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 347.21 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-bromophenyl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43232161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).