3-nitro-4-(2-pyridin-2-ylethylamino)benzonitrile

C14H12N4O2 — CID 2805005

IUPAC3-nitro-4-(2-pyridin-2-ylethylamino)benzonitrile
SMILESN#Cc1ccc(NCCc2ccccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12N4O2/c15-10-11-4-5-13(14(9-11)18(19)20)17-8-6-12-3-1-2-7-16-12/h1-5,7,9,17H,6,8H2
InChIKeyFYAOZWUPKWJBJO-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.52
Rot. Bonds5

About 3-nitro-4-(2-pyridin-2-ylethylamino)benzonitrile

3-nitro-4-(2-pyridin-2-ylethylamino)benzonitrile (PubChem CID 2805005) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 3-nitro-4-(2-pyridin-2-ylethylamino)benzonitrile.

Molecular Properties

Compound Name3-nitro-4-(2-pyridin-2-ylethylamino)benzonitrile
PubChem CID2805005
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name3-nitro-4-(2-pyridin-2-ylethylamino)benzonitrile
SMILESN#Cc1ccc(NCCc2ccccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12N4O2/c15-10-11-4-5-13(14(9-11)18(19)20)17-8-6-12-3-1-2-7-16-12/h1-5,7,9,17H,6,8H2
InChIKeyFYAOZWUPKWJBJO-UHFFFAOYSA-N
XLogP2.52
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.52
H-Bond Donors ≤ 51
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 3-nitro-4-(2-pyridin-2-ylethylamino)benzonitrile?
The IUPAC name of 3-nitro-4-(2-pyridin-2-ylethylamino)benzonitrile (CID 2805005) is 3-nitro-4-(2-pyridin-2-ylethylamino)benzonitrile.
What is the SMILES notation for 3-nitro-4-(2-pyridin-2-ylethylamino)benzonitrile?
The canonical SMILES for 3-nitro-4-(2-pyridin-2-ylethylamino)benzonitrile is N#Cc1ccc(NCCc2ccccn2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(2-pyridin-2-ylethylamino)benzonitrile?
The InChIKey is FYAOZWUPKWJBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c15-10-11-4-5-13(14(9-11)18(19)20)17-8-6-12-3-1-2-7-16-12/h1-5,7,9,17H,6,8H2.
What are the key properties of 3-nitro-4-(2-pyridin-2-ylethylamino)benzonitrile?
3-nitro-4-(2-pyridin-2-ylethylamino)benzonitrile has a molecular weight of 268.28 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(2-pyridin-2-ylethylamino)benzonitrile is sourced from PubChem (CID 2805005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).