2-(3,4-dichlorophenoxy)-5-nitropyridine-3-carbonitrile

C12H5Cl2N3O3 — CID 514832

IUPAC2-(3,4-dichlorophenoxy)-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cnc1Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H5Cl2N3O3/c13-10-2-1-9(4-11(10)14)20-12-7(5-15)3-8(6-16-12)17(18)19/h1-4,6H
InChIKeyGEHWLCLSOSNDBI-UHFFFAOYSA-N
MW310.10 g/mol
LogP3.96
Rot. Bonds3

About 2-(3,4-dichlorophenoxy)-5-nitropyridine-3-carbonitrile

2-(3,4-dichlorophenoxy)-5-nitropyridine-3-carbonitrile (PubChem CID 514832) has the molecular formula C12H5Cl2N3O3 and a molecular weight of 310.10 g/mol. Its IUPAC name is 2-(3,4-dichlorophenoxy)-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(3,4-dichlorophenoxy)-5-nitropyridine-3-carbonitrile
PubChem CID514832
Molecular FormulaC12H5Cl2N3O3
Molecular Weight310.10 g/mol
Exact Mass308.97
IUPAC Name2-(3,4-dichlorophenoxy)-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cnc1Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H5Cl2N3O3/c13-10-2-1-9(4-11(10)14)20-12-7(5-15)3-8(6-16-12)17(18)19/h1-4,6H
InChIKeyGEHWLCLSOSNDBI-UHFFFAOYSA-N
XLogP3.96
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.10
LogP ≤ 53.96
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 2-(3,4-dichlorophenoxy)-5-nitropyridine-3-carbonitrile?
The IUPAC name of 2-(3,4-dichlorophenoxy)-5-nitropyridine-3-carbonitrile (CID 514832) is 2-(3,4-dichlorophenoxy)-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 2-(3,4-dichlorophenoxy)-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 2-(3,4-dichlorophenoxy)-5-nitropyridine-3-carbonitrile is N#Cc1cc([N+](=O)[O-])cnc1Oc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenoxy)-5-nitropyridine-3-carbonitrile?
The InChIKey is GEHWLCLSOSNDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl2N3O3/c13-10-2-1-9(4-11(10)14)20-12-7(5-15)3-8(6-16-12)17(18)19/h1-4,6H.
What are the key properties of 2-(3,4-dichlorophenoxy)-5-nitropyridine-3-carbonitrile?
2-(3,4-dichlorophenoxy)-5-nitropyridine-3-carbonitrile has a molecular weight of 310.10 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenoxy)-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 514832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).