7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carbaldehyde

C9H8BrN3O2 — CID 144843933

IUPAC7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carbaldehyde
SMILESO=CN1CC(=O)Nc2ncc(Br)cc2C1
InChIInChI=1S/C9H8BrN3O2/c10-7-1-6-3-13(5-14)4-8(15)12-9(6)11-2-7/h1-2,5H,3-4H2,(H,11,12,15)
InChIKeyJQGKIFJRQHGVQA-UHFFFAOYSA-N
MW270.09 g/mol
LogP0.75
Rot. Bonds1

About 7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carbaldehyde

7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carbaldehyde (PubChem CID 144843933) has the molecular formula C9H8BrN3O2 and a molecular weight of 270.09 g/mol. Its IUPAC name is 7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carbaldehyde.

Molecular Properties

Compound Name7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carbaldehyde
PubChem CID144843933
Molecular FormulaC9H8BrN3O2
Molecular Weight270.09 g/mol
Exact Mass268.98
IUPAC Name7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carbaldehyde
SMILESO=CN1CC(=O)Nc2ncc(Br)cc2C1
InChIInChI=1S/C9H8BrN3O2/c10-7-1-6-3-13(5-14)4-8(15)12-9(6)11-2-7/h1-2,5H,3-4H2,(H,11,12,15)
InChIKeyJQGKIFJRQHGVQA-UHFFFAOYSA-N
XLogP0.75
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.09
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carbaldehyde?
The IUPAC name of 7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carbaldehyde (CID 144843933) is 7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carbaldehyde.
What is the SMILES notation for 7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carbaldehyde?
The canonical SMILES for 7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carbaldehyde is O=CN1CC(=O)Nc2ncc(Br)cc2C1.
What is the InChIKey of 7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carbaldehyde?
The InChIKey is JQGKIFJRQHGVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3O2/c10-7-1-6-3-13(5-14)4-8(15)12-9(6)11-2-7/h1-2,5H,3-4H2,(H,11,12,15).
What are the key properties of 7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carbaldehyde?
7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carbaldehyde has a molecular weight of 270.09 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-4-carbaldehyde is sourced from PubChem (CID 144843933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).