5-[(6-methyl-3-pyridinyl)amino]-2-nitrobenzonitrile

C13H10N4O2 — CID 115501336

IUPAC5-[(6-methyl-3-pyridinyl)amino]-2-nitrobenzonitrile
SMILESCc1ccc(Nc2ccc([N+](=O)[O-])c(C#N)c2)cn1
InChIInChI=1S/C13H10N4O2/c1-9-2-3-12(8-15-9)16-11-4-5-13(17(18)19)10(6-11)7-14/h2-6,8,16H,1H3
InChIKeyAEWFNJITKKNPGJ-UHFFFAOYSA-N
MW254.25 g/mol
LogP2.91
Rot. Bonds3

About 5-[(6-methyl-3-pyridinyl)amino]-2-nitrobenzonitrile

5-[(6-methyl-3-pyridinyl)amino]-2-nitrobenzonitrile (PubChem CID 115501336) has the molecular formula C13H10N4O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 5-[(6-methyl-3-pyridinyl)amino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[(6-methyl-3-pyridinyl)amino]-2-nitrobenzonitrile
PubChem CID115501336
Molecular FormulaC13H10N4O2
Molecular Weight254.25 g/mol
Exact Mass254.08
IUPAC Name5-[(6-methyl-3-pyridinyl)amino]-2-nitrobenzonitrile
SMILESCc1ccc(Nc2ccc([N+](=O)[O-])c(C#N)c2)cn1
InChIInChI=1S/C13H10N4O2/c1-9-2-3-12(8-15-9)16-11-4-5-13(17(18)19)10(6-11)7-14/h2-6,8,16H,1H3
InChIKeyAEWFNJITKKNPGJ-UHFFFAOYSA-N
XLogP2.91
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 52.91
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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Related Compounds

5-[(4-methyl-3-pyridinyl)amino]-2-nitrobenzonitrile
CID 115501204
5-(4-methoxy-3-methylanilino)-2-nitrobenzonitrile
CID 115501037
5-(3-iodoanilino)-2-nitrobenzonitrile
CID 115500923
2-nitro-5-(3-propan-2-ylanilino)benzonitrile
CID 115500919
5-(3-bromo-5-methoxyanilino)-2-nitrobenzonitrile
CID 82858669
5-(2-cyanoanilino)-2-nitrobenzonitrile
CID 115500867
5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-nitrobenzonitrile
CID 104844266
5-(2-fluoroanilino)-2-nitrobenzonitrile
CID 115500875
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223
5-(2,6-dichloro-4-fluoroanilino)-2-nitrobenzonitrile
CID 83078079
3-hydroxy-N-(6-methyl-3-pyridinyl)-4-nitrobenzamide
CID 107076246
5-(1-hydroxypropylamino)-2-nitrobenzonitrile
CID 139747927

Frequently Asked Questions

What is the IUPAC name of 5-[(6-methyl-3-pyridinyl)amino]-2-nitrobenzonitrile?
The IUPAC name of 5-[(6-methyl-3-pyridinyl)amino]-2-nitrobenzonitrile (CID 115501336) is 5-[(6-methyl-3-pyridinyl)amino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[(6-methyl-3-pyridinyl)amino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[(6-methyl-3-pyridinyl)amino]-2-nitrobenzonitrile is Cc1ccc(Nc2ccc([N+](=O)[O-])c(C#N)c2)cn1.
What is the InChIKey of 5-[(6-methyl-3-pyridinyl)amino]-2-nitrobenzonitrile?
The InChIKey is AEWFNJITKKNPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2/c1-9-2-3-12(8-15-9)16-11-4-5-13(17(18)19)10(6-11)7-14/h2-6,8,16H,1H3.
What are the key properties of 5-[(6-methyl-3-pyridinyl)amino]-2-nitrobenzonitrile?
5-[(6-methyl-3-pyridinyl)amino]-2-nitrobenzonitrile has a molecular weight of 254.25 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-methyl-3-pyridinyl)amino]-2-nitrobenzonitrile is sourced from PubChem (CID 115501336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).