6-(4-bromoanilino)-1,4,4-trimethyl-3,1-benzoxazin-2-one

C17H17BrN2O2 — CID 11152632

IUPAC6-(4-bromoanilino)-1,4,4-trimethyl-3,1-benzoxazin-2-one
SMILESCN1C(=O)OC(C)(C)c2cc(Nc3ccc(Br)cc3)ccc21
InChIInChI=1S/C17H17BrN2O2/c1-17(2)14-10-13(19-12-6-4-11(18)5-7-12)8-9-15(14)20(3)16(21)22-17/h4-10,19H,1-3H3
InChIKeyPVFYZNUIVXQJMV-UHFFFAOYSA-N
MW361.24 g/mol
LogP5.01
Rot. Bonds2

About 6-(4-bromoanilino)-1,4,4-trimethyl-3,1-benzoxazin-2-one

6-(4-bromoanilino)-1,4,4-trimethyl-3,1-benzoxazin-2-one (PubChem CID 11152632) has the molecular formula C17H17BrN2O2 and a molecular weight of 361.24 g/mol. Its IUPAC name is 6-(4-bromoanilino)-1,4,4-trimethyl-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-(4-bromoanilino)-1,4,4-trimethyl-3,1-benzoxazin-2-one
PubChem CID11152632
Molecular FormulaC17H17BrN2O2
Molecular Weight361.24 g/mol
Exact Mass360.05
IUPAC Name6-(4-bromoanilino)-1,4,4-trimethyl-3,1-benzoxazin-2-one
SMILESCN1C(=O)OC(C)(C)c2cc(Nc3ccc(Br)cc3)ccc21
InChIInChI=1S/C17H17BrN2O2/c1-17(2)14-10-13(19-12-6-4-11(18)5-7-12)8-9-15(14)20(3)16(21)22-17/h4-10,19H,1-3H3
InChIKeyPVFYZNUIVXQJMV-UHFFFAOYSA-N
XLogP5.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.24
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromoanilino)-1,4,4-trimethyl-3,1-benzoxazin-2-one?
The IUPAC name of 6-(4-bromoanilino)-1,4,4-trimethyl-3,1-benzoxazin-2-one (CID 11152632) is 6-(4-bromoanilino)-1,4,4-trimethyl-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-(4-bromoanilino)-1,4,4-trimethyl-3,1-benzoxazin-2-one?
The canonical SMILES for 6-(4-bromoanilino)-1,4,4-trimethyl-3,1-benzoxazin-2-one is CN1C(=O)OC(C)(C)c2cc(Nc3ccc(Br)cc3)ccc21.
What is the InChIKey of 6-(4-bromoanilino)-1,4,4-trimethyl-3,1-benzoxazin-2-one?
The InChIKey is PVFYZNUIVXQJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O2/c1-17(2)14-10-13(19-12-6-4-11(18)5-7-12)8-9-15(14)20(3)16(21)22-17/h4-10,19H,1-3H3.
What are the key properties of 6-(4-bromoanilino)-1,4,4-trimethyl-3,1-benzoxazin-2-one?
6-(4-bromoanilino)-1,4,4-trimethyl-3,1-benzoxazin-2-one has a molecular weight of 361.24 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromoanilino)-1,4,4-trimethyl-3,1-benzoxazin-2-one is sourced from PubChem (CID 11152632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).