4-(3-methyl-2-nitrophenoxy)pyridine-2-carbonitrile

C13H9N3O3 — CID 55155911

IUPAC4-(3-methyl-2-nitrophenoxy)pyridine-2-carbonitrile
SMILESCc1cccc(Oc2ccnc(C#N)c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H9N3O3/c1-9-3-2-4-12(13(9)16(17)18)19-11-5-6-15-10(7-11)8-14/h2-7H,1H3
InChIKeyAHNMQJLDQCGUNO-UHFFFAOYSA-N
MW255.23 g/mol
LogP2.96
Rot. Bonds3

About 4-(3-methyl-2-nitrophenoxy)pyridine-2-carbonitrile

4-(3-methyl-2-nitrophenoxy)pyridine-2-carbonitrile (PubChem CID 55155911) has the molecular formula C13H9N3O3 and a molecular weight of 255.23 g/mol. Its IUPAC name is 4-(3-methyl-2-nitrophenoxy)pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-(3-methyl-2-nitrophenoxy)pyridine-2-carbonitrile
PubChem CID55155911
Molecular FormulaC13H9N3O3
Molecular Weight255.23 g/mol
Exact Mass255.06
IUPAC Name4-(3-methyl-2-nitrophenoxy)pyridine-2-carbonitrile
SMILESCc1cccc(Oc2ccnc(C#N)c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H9N3O3/c1-9-3-2-4-12(13(9)16(17)18)19-11-5-6-15-10(7-11)8-14/h2-7H,1H3
InChIKeyAHNMQJLDQCGUNO-UHFFFAOYSA-N
XLogP2.96
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 52.96
H-Bond Donors ≤ 50
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 4-(3-methyl-2-nitrophenoxy)pyridine-2-carbonitrile?
The IUPAC name of 4-(3-methyl-2-nitrophenoxy)pyridine-2-carbonitrile (CID 55155911) is 4-(3-methyl-2-nitrophenoxy)pyridine-2-carbonitrile.
What is the SMILES notation for 4-(3-methyl-2-nitrophenoxy)pyridine-2-carbonitrile?
The canonical SMILES for 4-(3-methyl-2-nitrophenoxy)pyridine-2-carbonitrile is Cc1cccc(Oc2ccnc(C#N)c2)c1[N+](=O)[O-].
What is the InChIKey of 4-(3-methyl-2-nitrophenoxy)pyridine-2-carbonitrile?
The InChIKey is AHNMQJLDQCGUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3/c1-9-3-2-4-12(13(9)16(17)18)19-11-5-6-15-10(7-11)8-14/h2-7H,1H3.
What are the key properties of 4-(3-methyl-2-nitrophenoxy)pyridine-2-carbonitrile?
4-(3-methyl-2-nitrophenoxy)pyridine-2-carbonitrile has a molecular weight of 255.23 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-2-nitrophenoxy)pyridine-2-carbonitrile is sourced from PubChem (CID 55155911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).