2-(6-methyl-3-pyridinyl)-5-nitrobenzonitrile

C13H9N3O2 — CID 170434271

IUPAC2-(6-methyl-3-pyridinyl)-5-nitrobenzonitrile
SMILESCc1ccc(-c2ccc([N+](=O)[O-])cc2C#N)cn1
InChIInChI=1S/C13H9N3O2/c1-9-2-3-10(8-15-9)13-5-4-12(16(17)18)6-11(13)7-14/h2-6,8H,1H3
InChIKeyXLBHROZMRYUVSU-UHFFFAOYSA-N
MW239.23 g/mol
LogP2.84
Rot. Bonds2

About 2-(6-methyl-3-pyridinyl)-5-nitrobenzonitrile

2-(6-methyl-3-pyridinyl)-5-nitrobenzonitrile (PubChem CID 170434271) has the molecular formula C13H9N3O2 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-(6-methyl-3-pyridinyl)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(6-methyl-3-pyridinyl)-5-nitrobenzonitrile
PubChem CID170434271
Molecular FormulaC13H9N3O2
Molecular Weight239.23 g/mol
Exact Mass239.07
IUPAC Name2-(6-methyl-3-pyridinyl)-5-nitrobenzonitrile
SMILESCc1ccc(-c2ccc([N+](=O)[O-])cc2C#N)cn1
InChIInChI=1S/C13H9N3O2/c1-9-2-3-10(8-15-9)13-5-4-12(16(17)18)6-11(13)7-14/h2-6,8H,1H3
InChIKeyXLBHROZMRYUVSU-UHFFFAOYSA-N
XLogP2.84
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-(4-hydroxyphenyl)-5-nitrobenzonitrile
CID 23508482
ethane;2-methyl-5-nitropyridine
CID 123657002
5-chloro-2-(6-nitro-3-pyridinyl)benzonitrile
CID 139893416
2-cyano-4-nitrophenolate
CID 15373227
2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile
CID 115501623
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 31172030
5-[(6-methyl-3-pyridinyl)amino]-2-nitrobenzonitrile
CID 115501336
2-chloro-5-nitrobenzonitrile;ethane
CID 142105227
5-(6-nitro-1-propan-2-ylindol-3-yl)pyridine-2-carbonitrile
CID 57442202
2-(5-chloro-2-fluorophenyl)-5-nitrobenzonitrile
CID 171663264
N-(2-methoxy-5-nitrophenyl)-6-methylpyridine-3-carboxamide
CID 46511382
azane;2-methyl-5-nitropyridine;penta-2,4-diynoic acid
CID 162052740

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-3-pyridinyl)-5-nitrobenzonitrile?
The IUPAC name of 2-(6-methyl-3-pyridinyl)-5-nitrobenzonitrile (CID 170434271) is 2-(6-methyl-3-pyridinyl)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(6-methyl-3-pyridinyl)-5-nitrobenzonitrile?
The canonical SMILES for 2-(6-methyl-3-pyridinyl)-5-nitrobenzonitrile is Cc1ccc(-c2ccc([N+](=O)[O-])cc2C#N)cn1.
What is the InChIKey of 2-(6-methyl-3-pyridinyl)-5-nitrobenzonitrile?
The InChIKey is XLBHROZMRYUVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2/c1-9-2-3-10(8-15-9)13-5-4-12(16(17)18)6-11(13)7-14/h2-6,8H,1H3.
What are the key properties of 2-(6-methyl-3-pyridinyl)-5-nitrobenzonitrile?
2-(6-methyl-3-pyridinyl)-5-nitrobenzonitrile has a molecular weight of 239.23 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-3-pyridinyl)-5-nitrobenzonitrile is sourced from PubChem (CID 170434271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).