(4-benzyl-6-bromo-2-methyl-3-oxo-1,4-benzoxazin-7-yl)-methylazanium

C17H18BrN2O2+ — CID 170748694

IUPAC(4-benzyl-6-bromo-2-methyl-3-oxo-1,4-benzoxazin-7-yl)-methylazanium
SMILESC[NH2+]c1cc2c(cc1Br)N(Cc1ccccc1)C(=O)C(C)O2
InChIInChI=1S/C17H17BrN2O2/c1-11-17(21)20(10-12-6-4-3-5-7-12)15-8-13(18)14(19-2)9-16(15)22-11/h3-9,11,19H,10H2,1-2H3/p+1
InChIKeySZEZEDCOSAZIJW-UHFFFAOYSA-O
MW362.25 g/mol
LogP2.59
Rot. Bonds3

About (4-benzyl-6-bromo-2-methyl-3-oxo-1,4-benzoxazin-7-yl)-methylazanium

(4-benzyl-6-bromo-2-methyl-3-oxo-1,4-benzoxazin-7-yl)-methylazanium (PubChem CID 170748694) has the molecular formula C17H18BrN2O2+ and a molecular weight of 362.25 g/mol. Its IUPAC name is (4-benzyl-6-bromo-2-methyl-3-oxo-1,4-benzoxazin-7-yl)-methylazanium.

Molecular Properties

Compound Name(4-benzyl-6-bromo-2-methyl-3-oxo-1,4-benzoxazin-7-yl)-methylazanium
PubChem CID170748694
Molecular FormulaC17H18BrN2O2+
Molecular Weight362.25 g/mol
Exact Mass361.05
IUPAC Name(4-benzyl-6-bromo-2-methyl-3-oxo-1,4-benzoxazin-7-yl)-methylazanium
SMILESC[NH2+]c1cc2c(cc1Br)N(Cc1ccccc1)C(=O)C(C)O2
InChIInChI=1S/C17H17BrN2O2/c1-11-17(21)20(10-12-6-4-3-5-7-12)15-8-13(18)14(19-2)9-16(15)22-11/h3-9,11,19H,10H2,1-2H3/p+1
InChIKeySZEZEDCOSAZIJW-UHFFFAOYSA-O
XLogP2.59
TPSA46.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-benzyl-6-bromo-2-methyl-3-oxo-1,4-benzoxazin-7-yl)-methylazanium?
The IUPAC name of (4-benzyl-6-bromo-2-methyl-3-oxo-1,4-benzoxazin-7-yl)-methylazanium (CID 170748694) is (4-benzyl-6-bromo-2-methyl-3-oxo-1,4-benzoxazin-7-yl)-methylazanium.
What is the SMILES notation for (4-benzyl-6-bromo-2-methyl-3-oxo-1,4-benzoxazin-7-yl)-methylazanium?
The canonical SMILES for (4-benzyl-6-bromo-2-methyl-3-oxo-1,4-benzoxazin-7-yl)-methylazanium is C[NH2+]c1cc2c(cc1Br)N(Cc1ccccc1)C(=O)C(C)O2.
What is the InChIKey of (4-benzyl-6-bromo-2-methyl-3-oxo-1,4-benzoxazin-7-yl)-methylazanium?
The InChIKey is SZEZEDCOSAZIJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17BrN2O2/c1-11-17(21)20(10-12-6-4-3-5-7-12)15-8-13(18)14(19-2)9-16(15)22-11/h3-9,11,19H,10H2,1-2H3/p+1.
What are the key properties of (4-benzyl-6-bromo-2-methyl-3-oxo-1,4-benzoxazin-7-yl)-methylazanium?
(4-benzyl-6-bromo-2-methyl-3-oxo-1,4-benzoxazin-7-yl)-methylazanium has a molecular weight of 362.25 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-6-bromo-2-methyl-3-oxo-1,4-benzoxazin-7-yl)-methylazanium is sourced from PubChem (CID 170748694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).