6-(aminomethyl)-4-(5-bromo-2-pyridinyl)-1,4-benzoxazin-3-one

C14H12BrN3O2 — CID 115146697

IUPAC6-(aminomethyl)-4-(5-bromo-2-pyridinyl)-1,4-benzoxazin-3-one
SMILESNCc1ccc2c(c1)N(c1ccc(Br)cn1)C(=O)CO2
InChIInChI=1S/C14H12BrN3O2/c15-10-2-4-13(17-7-10)18-11-5-9(6-16)1-3-12(11)20-8-14(18)19/h1-5,7H,6,8,16H2
InChIKeyYVDLUVZIFKZWHZ-UHFFFAOYSA-N
MW334.17 g/mol
LogP2.36
Rot. Bonds2

About 6-(aminomethyl)-4-(5-bromo-2-pyridinyl)-1,4-benzoxazin-3-one

6-(aminomethyl)-4-(5-bromo-2-pyridinyl)-1,4-benzoxazin-3-one (PubChem CID 115146697) has the molecular formula C14H12BrN3O2 and a molecular weight of 334.17 g/mol. Its IUPAC name is 6-(aminomethyl)-4-(5-bromo-2-pyridinyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(aminomethyl)-4-(5-bromo-2-pyridinyl)-1,4-benzoxazin-3-one
PubChem CID115146697
Molecular FormulaC14H12BrN3O2
Molecular Weight334.17 g/mol
Exact Mass333.01
IUPAC Name6-(aminomethyl)-4-(5-bromo-2-pyridinyl)-1,4-benzoxazin-3-one
SMILESNCc1ccc2c(c1)N(c1ccc(Br)cn1)C(=O)CO2
InChIInChI=1S/C14H12BrN3O2/c15-10-2-4-13(17-7-10)18-11-5-9(6-16)1-3-12(11)20-8-14(18)19/h1-5,7H,6,8,16H2
InChIKeyYVDLUVZIFKZWHZ-UHFFFAOYSA-N
XLogP2.36
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-4-(5-bromo-2-pyridinyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-(aminomethyl)-4-(5-bromo-2-pyridinyl)-1,4-benzoxazin-3-one (CID 115146697) is 6-(aminomethyl)-4-(5-bromo-2-pyridinyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(aminomethyl)-4-(5-bromo-2-pyridinyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(aminomethyl)-4-(5-bromo-2-pyridinyl)-1,4-benzoxazin-3-one is NCc1ccc2c(c1)N(c1ccc(Br)cn1)C(=O)CO2.
What is the InChIKey of 6-(aminomethyl)-4-(5-bromo-2-pyridinyl)-1,4-benzoxazin-3-one?
The InChIKey is YVDLUVZIFKZWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O2/c15-10-2-4-13(17-7-10)18-11-5-9(6-16)1-3-12(11)20-8-14(18)19/h1-5,7H,6,8,16H2.
What are the key properties of 6-(aminomethyl)-4-(5-bromo-2-pyridinyl)-1,4-benzoxazin-3-one?
6-(aminomethyl)-4-(5-bromo-2-pyridinyl)-1,4-benzoxazin-3-one has a molecular weight of 334.17 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-4-(5-bromo-2-pyridinyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 115146697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).