6-bromo-2,2-dimethyl-4-pyridin-2-yl-1,3-benzoxazine

C15H13BrN2O — CID 10615399

IUPAC6-bromo-2,2-dimethyl-4-pyridin-2-yl-1,3-benzoxazine
SMILESCC1(C)N=C(c2ccccn2)c2cc(Br)ccc2O1
InChIInChI=1S/C15H13BrN2O/c1-15(2)18-14(12-5-3-4-8-17-12)11-9-10(16)6-7-13(11)19-15/h3-9H,1-2H3
InChIKeyNUMQSHGLOZYWCJ-UHFFFAOYSA-N
MW317.19 g/mol
LogP3.81
Rot. Bonds1

About 6-bromo-2,2-dimethyl-4-pyridin-2-yl-1,3-benzoxazine

6-bromo-2,2-dimethyl-4-pyridin-2-yl-1,3-benzoxazine (PubChem CID 10615399) has the molecular formula C15H13BrN2O and a molecular weight of 317.19 g/mol. Its IUPAC name is 6-bromo-2,2-dimethyl-4-pyridin-2-yl-1,3-benzoxazine.

Molecular Properties

Compound Name6-bromo-2,2-dimethyl-4-pyridin-2-yl-1,3-benzoxazine
PubChem CID10615399
Molecular FormulaC15H13BrN2O
Molecular Weight317.19 g/mol
Exact Mass316.02
IUPAC Name6-bromo-2,2-dimethyl-4-pyridin-2-yl-1,3-benzoxazine
SMILESCC1(C)N=C(c2ccccn2)c2cc(Br)ccc2O1
InChIInChI=1S/C15H13BrN2O/c1-15(2)18-14(12-5-3-4-8-17-12)11-9-10(16)6-7-13(11)19-15/h3-9H,1-2H3
InChIKeyNUMQSHGLOZYWCJ-UHFFFAOYSA-N
XLogP3.81
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,2-dimethyl-4-pyridin-2-yl-1,3-benzoxazine?
The IUPAC name of 6-bromo-2,2-dimethyl-4-pyridin-2-yl-1,3-benzoxazine (CID 10615399) is 6-bromo-2,2-dimethyl-4-pyridin-2-yl-1,3-benzoxazine.
What is the SMILES notation for 6-bromo-2,2-dimethyl-4-pyridin-2-yl-1,3-benzoxazine?
The canonical SMILES for 6-bromo-2,2-dimethyl-4-pyridin-2-yl-1,3-benzoxazine is CC1(C)N=C(c2ccccn2)c2cc(Br)ccc2O1.
What is the InChIKey of 6-bromo-2,2-dimethyl-4-pyridin-2-yl-1,3-benzoxazine?
The InChIKey is NUMQSHGLOZYWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O/c1-15(2)18-14(12-5-3-4-8-17-12)11-9-10(16)6-7-13(11)19-15/h3-9H,1-2H3.
What are the key properties of 6-bromo-2,2-dimethyl-4-pyridin-2-yl-1,3-benzoxazine?
6-bromo-2,2-dimethyl-4-pyridin-2-yl-1,3-benzoxazine has a molecular weight of 317.19 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,2-dimethyl-4-pyridin-2-yl-1,3-benzoxazine is sourced from PubChem (CID 10615399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).