6-bromo-4-[(6-chloro-3-pyridinyl)methyl]-1,4-benzoxazin-3-one

C14H10BrClN2O2 — CID 43153006

IUPAC6-bromo-4-[(6-chloro-3-pyridinyl)methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(Br)cc2N1Cc1ccc(Cl)nc1
InChIInChI=1S/C14H10BrClN2O2/c15-10-2-3-12-11(5-10)18(14(19)8-20-12)7-9-1-4-13(16)17-6-9/h1-6H,7-8H2
InChIKeyAJUNNNSPQPHVPX-UHFFFAOYSA-N
MW353.60 g/mol
LogP3.42
Rot. Bonds2

About 6-bromo-4-[(6-chloro-3-pyridinyl)methyl]-1,4-benzoxazin-3-one

6-bromo-4-[(6-chloro-3-pyridinyl)methyl]-1,4-benzoxazin-3-one (PubChem CID 43153006) has the molecular formula C14H10BrClN2O2 and a molecular weight of 353.60 g/mol. Its IUPAC name is 6-bromo-4-[(6-chloro-3-pyridinyl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-bromo-4-[(6-chloro-3-pyridinyl)methyl]-1,4-benzoxazin-3-one
PubChem CID43153006
Molecular FormulaC14H10BrClN2O2
Molecular Weight353.60 g/mol
Exact Mass351.96
IUPAC Name6-bromo-4-[(6-chloro-3-pyridinyl)methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(Br)cc2N1Cc1ccc(Cl)nc1
InChIInChI=1S/C14H10BrClN2O2/c15-10-2-3-12-11(5-10)18(14(19)8-20-12)7-9-1-4-13(16)17-6-9/h1-6H,7-8H2
InChIKeyAJUNNNSPQPHVPX-UHFFFAOYSA-N
XLogP3.42
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.60
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-6-bromo-1,4-benzoxazin-3-one
CID 68733662
4-[(4-amino-2-pyridinyl)methyl]-6-bromo-1,4-benzoxazin-3-one
CID 79251552
6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one
CID 115212371
4-[(4-chlorophenyl)methyl]-6-hydroxy-1,4-benzoxazin-3-one
CID 82063378
2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)acetaldehyde
CID 62024846
6-bromo-4-propyl-1,4-benzoxazin-3-one
CID 70699818
6-bromo-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one
CID 62465979
4-[(4-ethylphenyl)methyl]-6-iodo-1,4-benzoxazin-3-one
CID 79782665
4-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)butanenitrile
CID 43153008
4-[(3-chloro-4-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one
CID 103042239
3-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid
CID 63640204
5-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-3-carboxylic acid
CID 62269572

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[(6-chloro-3-pyridinyl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-bromo-4-[(6-chloro-3-pyridinyl)methyl]-1,4-benzoxazin-3-one (CID 43153006) is 6-bromo-4-[(6-chloro-3-pyridinyl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-bromo-4-[(6-chloro-3-pyridinyl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-bromo-4-[(6-chloro-3-pyridinyl)methyl]-1,4-benzoxazin-3-one is O=C1COc2ccc(Br)cc2N1Cc1ccc(Cl)nc1.
What is the InChIKey of 6-bromo-4-[(6-chloro-3-pyridinyl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is AJUNNNSPQPHVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN2O2/c15-10-2-3-12-11(5-10)18(14(19)8-20-12)7-9-1-4-13(16)17-6-9/h1-6H,7-8H2.
What are the key properties of 6-bromo-4-[(6-chloro-3-pyridinyl)methyl]-1,4-benzoxazin-3-one?
6-bromo-4-[(6-chloro-3-pyridinyl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 353.60 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[(6-chloro-3-pyridinyl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 43153006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).