6-bromo-4-(3-chloro-2-pyridinyl)-2,2-dimethyl-1,3-benzoxazine

C15H12BrClN2O — CID 19735136

IUPAC6-bromo-4-(3-chloro-2-pyridinyl)-2,2-dimethyl-1,3-benzoxazine
SMILESCC1(C)N=C(c2ncccc2Cl)c2cc(Br)ccc2O1
InChIInChI=1S/C15H12BrClN2O/c1-15(2)19-13(14-11(17)4-3-7-18-14)10-8-9(16)5-6-12(10)20-15/h3-8H,1-2H3
InChIKeyFRFSLMDOLGTANJ-UHFFFAOYSA-N
MW351.63 g/mol
LogP4.46
Rot. Bonds1

About 6-bromo-4-(3-chloro-2-pyridinyl)-2,2-dimethyl-1,3-benzoxazine

6-bromo-4-(3-chloro-2-pyridinyl)-2,2-dimethyl-1,3-benzoxazine (PubChem CID 19735136) has the molecular formula C15H12BrClN2O and a molecular weight of 351.63 g/mol. Its IUPAC name is 6-bromo-4-(3-chloro-2-pyridinyl)-2,2-dimethyl-1,3-benzoxazine.

Molecular Properties

Compound Name6-bromo-4-(3-chloro-2-pyridinyl)-2,2-dimethyl-1,3-benzoxazine
PubChem CID19735136
Molecular FormulaC15H12BrClN2O
Molecular Weight351.63 g/mol
Exact Mass349.98
IUPAC Name6-bromo-4-(3-chloro-2-pyridinyl)-2,2-dimethyl-1,3-benzoxazine
SMILESCC1(C)N=C(c2ncccc2Cl)c2cc(Br)ccc2O1
InChIInChI=1S/C15H12BrClN2O/c1-15(2)19-13(14-11(17)4-3-7-18-14)10-8-9(16)5-6-12(10)20-15/h3-8H,1-2H3
InChIKeyFRFSLMDOLGTANJ-UHFFFAOYSA-N
XLogP4.46
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.63
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(3-chloro-2-pyridinyl)-2,2-dimethyl-1,3-benzoxazine?
The IUPAC name of 6-bromo-4-(3-chloro-2-pyridinyl)-2,2-dimethyl-1,3-benzoxazine (CID 19735136) is 6-bromo-4-(3-chloro-2-pyridinyl)-2,2-dimethyl-1,3-benzoxazine.
What is the SMILES notation for 6-bromo-4-(3-chloro-2-pyridinyl)-2,2-dimethyl-1,3-benzoxazine?
The canonical SMILES for 6-bromo-4-(3-chloro-2-pyridinyl)-2,2-dimethyl-1,3-benzoxazine is CC1(C)N=C(c2ncccc2Cl)c2cc(Br)ccc2O1.
What is the InChIKey of 6-bromo-4-(3-chloro-2-pyridinyl)-2,2-dimethyl-1,3-benzoxazine?
The InChIKey is FRFSLMDOLGTANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2O/c1-15(2)19-13(14-11(17)4-3-7-18-14)10-8-9(16)5-6-12(10)20-15/h3-8H,1-2H3.
What are the key properties of 6-bromo-4-(3-chloro-2-pyridinyl)-2,2-dimethyl-1,3-benzoxazine?
6-bromo-4-(3-chloro-2-pyridinyl)-2,2-dimethyl-1,3-benzoxazine has a molecular weight of 351.63 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(3-chloro-2-pyridinyl)-2,2-dimethyl-1,3-benzoxazine is sourced from PubChem (CID 19735136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).