N'-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]pyridine-3-carbohydrazide

C16H13BrN4O4 — CID 39039312

IUPACN'-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]pyridine-3-carbohydrazide
SMILESO=C(CN1C(=O)COc2cc(Br)ccc21)NNC(=O)c1cccnc1
InChIInChI=1S/C16H13BrN4O4/c17-11-3-4-12-13(6-11)25-9-15(23)21(12)8-14(22)19-20-16(24)10-2-1-5-18-7-10/h1-7H,8-9H2,(H,19,22)(H,20,24)
InChIKeyJXQVIWBNLGZBKU-UHFFFAOYSA-N
MW405.21 g/mol
LogP1.03
Rot. Bonds3

About N'-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]pyridine-3-carbohydrazide

N'-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]pyridine-3-carbohydrazide (PubChem CID 39039312) has the molecular formula C16H13BrN4O4 and a molecular weight of 405.21 g/mol. Its IUPAC name is N'-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]pyridine-3-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]pyridine-3-carbohydrazide
PubChem CID39039312
Molecular FormulaC16H13BrN4O4
Molecular Weight405.21 g/mol
Exact Mass404.01
IUPAC NameN'-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]pyridine-3-carbohydrazide
SMILESO=C(CN1C(=O)COc2cc(Br)ccc21)NNC(=O)c1cccnc1
InChIInChI=1S/C16H13BrN4O4/c17-11-3-4-12-13(6-11)25-9-15(23)21(12)8-14(22)19-20-16(24)10-2-1-5-18-7-10/h1-7H,8-9H2,(H,19,22)(H,20,24)
InChIKeyJXQVIWBNLGZBKU-UHFFFAOYSA-N
XLogP1.03
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.21
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]pyridine-3-carbohydrazide?
The IUPAC name of N'-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]pyridine-3-carbohydrazide (CID 39039312) is N'-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]pyridine-3-carbohydrazide.
What is the SMILES notation for N'-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]pyridine-3-carbohydrazide?
The canonical SMILES for N'-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]pyridine-3-carbohydrazide is O=C(CN1C(=O)COc2cc(Br)ccc21)NNC(=O)c1cccnc1.
What is the InChIKey of N'-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]pyridine-3-carbohydrazide?
The InChIKey is JXQVIWBNLGZBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN4O4/c17-11-3-4-12-13(6-11)25-9-15(23)21(12)8-14(22)19-20-16(24)10-2-1-5-18-7-10/h1-7H,8-9H2,(H,19,22)(H,20,24).
What are the key properties of N'-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]pyridine-3-carbohydrazide?
N'-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]pyridine-3-carbohydrazide has a molecular weight of 405.21 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]pyridine-3-carbohydrazide is sourced from PubChem (CID 39039312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).