3-[(4-cyano-2-nitrophenoxy)methyl]pyridine-2-carbonitrile

C14H8N4O3 — CID 62919934

IUPAC3-[(4-cyano-2-nitrophenoxy)methyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(OCc2cccnc2C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C14H8N4O3/c15-7-10-3-4-14(13(6-10)18(19)20)21-9-11-2-1-5-17-12(11)8-16/h1-6H,9H2
InChIKeyRXHQKHNHZMFPFG-UHFFFAOYSA-N
MW280.24 g/mol
LogP2.31
Rot. Bonds4

About 3-[(4-cyano-2-nitrophenoxy)methyl]pyridine-2-carbonitrile

3-[(4-cyano-2-nitrophenoxy)methyl]pyridine-2-carbonitrile (PubChem CID 62919934) has the molecular formula C14H8N4O3 and a molecular weight of 280.24 g/mol. Its IUPAC name is 3-[(4-cyano-2-nitrophenoxy)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(4-cyano-2-nitrophenoxy)methyl]pyridine-2-carbonitrile
PubChem CID62919934
Molecular FormulaC14H8N4O3
Molecular Weight280.24 g/mol
Exact Mass280.06
IUPAC Name3-[(4-cyano-2-nitrophenoxy)methyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(OCc2cccnc2C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C14H8N4O3/c15-7-10-3-4-14(13(6-10)18(19)20)21-9-11-2-1-5-17-12(11)8-16/h1-6H,9H2
InChIKeyRXHQKHNHZMFPFG-UHFFFAOYSA-N
XLogP2.31
TPSA112.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(4-cyano-2-nitrophenoxy)methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(4-cyano-2-nitrophenoxy)methyl]pyridine-2-carbonitrile (CID 62919934) is 3-[(4-cyano-2-nitrophenoxy)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(4-cyano-2-nitrophenoxy)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(4-cyano-2-nitrophenoxy)methyl]pyridine-2-carbonitrile is N#Cc1ccc(OCc2cccnc2C#N)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[(4-cyano-2-nitrophenoxy)methyl]pyridine-2-carbonitrile?
The InChIKey is RXHQKHNHZMFPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O3/c15-7-10-3-4-14(13(6-10)18(19)20)21-9-11-2-1-5-17-12(11)8-16/h1-6H,9H2.
What are the key properties of 3-[(4-cyano-2-nitrophenoxy)methyl]pyridine-2-carbonitrile?
3-[(4-cyano-2-nitrophenoxy)methyl]pyridine-2-carbonitrile has a molecular weight of 280.24 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyano-2-nitrophenoxy)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 62919934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).