4-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]benzonitrile

C13H9BrN4O2 — CID 62970404

IUPAC4-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9BrN4O2/c1-17(11-4-2-9(7-15)3-5-11)13-12(18(19)20)6-10(14)8-16-13/h2-6,8H,1H3
InChIKeyDWNSFIOPLMDNGU-UHFFFAOYSA-N
MW333.15 g/mol
LogP3.39
Rot. Bonds3

About 4-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]benzonitrile

4-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]benzonitrile (PubChem CID 62970404) has the molecular formula C13H9BrN4O2 and a molecular weight of 333.15 g/mol. Its IUPAC name is 4-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]benzonitrile.

Molecular Properties

Compound Name4-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]benzonitrile
PubChem CID62970404
Molecular FormulaC13H9BrN4O2
Molecular Weight333.15 g/mol
Exact Mass331.99
IUPAC Name4-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9BrN4O2/c1-17(11-4-2-9(7-15)3-5-11)13-12(18(19)20)6-10(14)8-16-13/h2-6,8H,1H3
InChIKeyDWNSFIOPLMDNGU-UHFFFAOYSA-N
XLogP3.39
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.15
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]benzonitrile?
The IUPAC name of 4-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]benzonitrile (CID 62970404) is 4-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]benzonitrile.
What is the SMILES notation for 4-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]benzonitrile?
The canonical SMILES for 4-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]benzonitrile is CN(c1ccc(C#N)cc1)c1ncc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]benzonitrile?
The InChIKey is DWNSFIOPLMDNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4O2/c1-17(11-4-2-9(7-15)3-5-11)13-12(18(19)20)6-10(14)8-16-13/h2-6,8H,1H3.
What are the key properties of 4-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]benzonitrile?
4-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]benzonitrile has a molecular weight of 333.15 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]benzonitrile is sourced from PubChem (CID 62970404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).