2-(5-bromo-3-nitro-2-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepine

C15H14BrN3O2 — CID 63158099

IUPAC2-(5-bromo-3-nitro-2-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepine
SMILESO=[N+]([O-])c1cc(Br)cnc1N1CCCc2ccccc2C1
InChIInChI=1S/C15H14BrN3O2/c16-13-8-14(19(20)21)15(17-9-13)18-7-3-6-11-4-1-2-5-12(11)10-18/h1-2,4-5,8-9H,3,6-7,10H2
InChIKeyWINRDOMDTSJURO-UHFFFAOYSA-N
MW348.20 g/mol
LogP3.71
Rot. Bonds2

About 2-(5-bromo-3-nitro-2-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepine

2-(5-bromo-3-nitro-2-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 63158099) has the molecular formula C15H14BrN3O2 and a molecular weight of 348.20 g/mol. Its IUPAC name is 2-(5-bromo-3-nitro-2-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name2-(5-bromo-3-nitro-2-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID63158099
Molecular FormulaC15H14BrN3O2
Molecular Weight348.20 g/mol
Exact Mass347.03
IUPAC Name2-(5-bromo-3-nitro-2-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepine
SMILESO=[N+]([O-])c1cc(Br)cnc1N1CCCc2ccccc2C1
InChIInChI=1S/C15H14BrN3O2/c16-13-8-14(19(20)21)15(17-9-13)18-7-3-6-11-4-1-2-5-12(11)10-18/h1-2,4-5,8-9H,3,6-7,10H2
InChIKeyWINRDOMDTSJURO-UHFFFAOYSA-N
XLogP3.71
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-nitro-2-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of 2-(5-bromo-3-nitro-2-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepine (CID 63158099) is 2-(5-bromo-3-nitro-2-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepine.
What is the SMILES notation for 2-(5-bromo-3-nitro-2-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for 2-(5-bromo-3-nitro-2-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepine is O=[N+]([O-])c1cc(Br)cnc1N1CCCc2ccccc2C1.
What is the InChIKey of 2-(5-bromo-3-nitro-2-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is WINRDOMDTSJURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O2/c16-13-8-14(19(20)21)15(17-9-13)18-7-3-6-11-4-1-2-5-12(11)10-18/h1-2,4-5,8-9H,3,6-7,10H2.
What are the key properties of 2-(5-bromo-3-nitro-2-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepine?
2-(5-bromo-3-nitro-2-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 348.20 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-nitro-2-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 63158099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).