3-(3-nitro-4-pyridinyl)benzonitrile

C12H7N3O2 — CID 131871869

IUPAC3-(3-nitro-4-pyridinyl)benzonitrile
SMILESN#Cc1cccc(-c2ccncc2[N+](=O)[O-])c1
InChIInChI=1S/C12H7N3O2/c13-7-9-2-1-3-10(6-9)11-4-5-14-8-12(11)15(16)17/h1-6,8H
InChIKeyPYIUZISSUBLXKG-UHFFFAOYSA-N
MW225.21 g/mol
LogP2.53
Rot. Bonds2

About 3-(3-nitro-4-pyridinyl)benzonitrile

3-(3-nitro-4-pyridinyl)benzonitrile (PubChem CID 131871869) has the molecular formula C12H7N3O2 and a molecular weight of 225.21 g/mol. Its IUPAC name is 3-(3-nitro-4-pyridinyl)benzonitrile.

Molecular Properties

Compound Name3-(3-nitro-4-pyridinyl)benzonitrile
PubChem CID131871869
Molecular FormulaC12H7N3O2
Molecular Weight225.21 g/mol
Exact Mass225.05
IUPAC Name3-(3-nitro-4-pyridinyl)benzonitrile
SMILESN#Cc1cccc(-c2ccncc2[N+](=O)[O-])c1
InChIInChI=1S/C12H7N3O2/c13-7-9-2-1-3-10(6-9)11-4-5-14-8-12(11)15(16)17/h1-6,8H
InChIKeyPYIUZISSUBLXKG-UHFFFAOYSA-N
XLogP2.53
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 52.53
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

3-nitro-4-(3-nitrophenyl)pyridine
CID 26793007
3-(3-formyl-4-pyridinyl)benzonitrile
CID 59205208
3-(4-amino-3-pyridinyl)benzonitrile
CID 79004011
4-(4-methylphenyl)-3-nitropyridine
CID 59113375
4-[5-(3-cyanophenyl)-1,2-oxazol-3-yl]-3-nitrobenzonitrile
CID 16659306
2-(3-cyanophenyl)-4-nitrobenzoic acid
CID 53225069
3-[3-(3-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104677257
4-(2-chloropyrimidin-5-yl)-3-nitrobenzonitrile
CID 169489135
3-nitro-4-(pyridin-3-ylamino)benzonitrile
CID 58408467
3-(2-chloro-6-methyl-5-nitropyrimidin-4-yl)benzonitrile
CID 114044451
3-(6-oxo-1H-pyrimidin-5-yl)benzonitrile
CID 106514390
1-bromo-3-phenylbenzene;6-(3-nitro-4-pyridinyl)-1H-indole
CID 162005964

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitro-4-pyridinyl)benzonitrile?
The IUPAC name of 3-(3-nitro-4-pyridinyl)benzonitrile (CID 131871869) is 3-(3-nitro-4-pyridinyl)benzonitrile.
What is the SMILES notation for 3-(3-nitro-4-pyridinyl)benzonitrile?
The canonical SMILES for 3-(3-nitro-4-pyridinyl)benzonitrile is N#Cc1cccc(-c2ccncc2[N+](=O)[O-])c1.
What is the InChIKey of 3-(3-nitro-4-pyridinyl)benzonitrile?
The InChIKey is PYIUZISSUBLXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O2/c13-7-9-2-1-3-10(6-9)11-4-5-14-8-12(11)15(16)17/h1-6,8H.
What are the key properties of 3-(3-nitro-4-pyridinyl)benzonitrile?
3-(3-nitro-4-pyridinyl)benzonitrile has a molecular weight of 225.21 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitro-4-pyridinyl)benzonitrile is sourced from PubChem (CID 131871869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).