4-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]benzonitrile

C13H9ClN4O2 — CID 62982032

IUPAC4-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H9ClN4O2/c1-17(10-4-2-9(8-15)3-5-10)13-11(18(19)20)6-7-12(14)16-13/h2-7H,1H3
InChIKeyJBMMMWVGLOXGLG-UHFFFAOYSA-N
MW288.69 g/mol
LogP3.28
Rot. Bonds3

About 4-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]benzonitrile

4-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]benzonitrile (PubChem CID 62982032) has the molecular formula C13H9ClN4O2 and a molecular weight of 288.69 g/mol. Its IUPAC name is 4-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]benzonitrile.

Molecular Properties

Compound Name4-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]benzonitrile
PubChem CID62982032
Molecular FormulaC13H9ClN4O2
Molecular Weight288.69 g/mol
Exact Mass288.04
IUPAC Name4-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H9ClN4O2/c1-17(10-4-2-9(8-15)3-5-10)13-11(18(19)20)6-7-12(14)16-13/h2-7H,1H3
InChIKeyJBMMMWVGLOXGLG-UHFFFAOYSA-N
XLogP3.28
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]benzonitrile?
The IUPAC name of 4-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]benzonitrile (CID 62982032) is 4-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]benzonitrile.
What is the SMILES notation for 4-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]benzonitrile?
The canonical SMILES for 4-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]benzonitrile is CN(c1ccc(C#N)cc1)c1nc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 4-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]benzonitrile?
The InChIKey is JBMMMWVGLOXGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O2/c1-17(10-4-2-9(8-15)3-5-10)13-11(18(19)20)6-7-12(14)16-13/h2-7H,1H3.
What are the key properties of 4-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]benzonitrile?
4-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]benzonitrile has a molecular weight of 288.69 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]benzonitrile is sourced from PubChem (CID 62982032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).