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

C12H7ClN4O2 — CID 43330295

IUPAC4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H7ClN4O2/c13-11-6-5-10(17(18)19)12(16-11)15-9-3-1-8(7-14)2-4-9/h1-6H,(H,15,16)
InChIKeySTSPUTIAZZBOSW-UHFFFAOYSA-N
MW274.67 g/mol
LogP3.26
Rot. Bonds3

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

4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzonitrile (PubChem CID 43330295) has the molecular formula C12H7ClN4O2 and a molecular weight of 274.67 g/mol. Its IUPAC name is 4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzonitrile
PubChem CID43330295
Molecular FormulaC12H7ClN4O2
Molecular Weight274.67 g/mol
Exact Mass274.03
IUPAC Name4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H7ClN4O2/c13-11-6-5-10(17(18)19)12(16-11)15-9-3-1-8(7-14)2-4-9/h1-6H,(H,15,16)
InChIKeySTSPUTIAZZBOSW-UHFFFAOYSA-N
XLogP3.26
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.67
LogP ≤ 53.26
H-Bond Donors ≤ 51
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)amino]benzonitrile?
The IUPAC name of 4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzonitrile (CID 43330295) is 4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzonitrile.
What is the SMILES notation for 4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzonitrile?
The canonical SMILES for 4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzonitrile is N#Cc1ccc(Nc2nc(Cl)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzonitrile?
The InChIKey is STSPUTIAZZBOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN4O2/c13-11-6-5-10(17(18)19)12(16-11)15-9-3-1-8(7-14)2-4-9/h1-6H,(H,15,16).
What are the key properties of 4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzonitrile?
4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzonitrile has a molecular weight of 274.67 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzonitrile is sourced from PubChem (CID 43330295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).