4-[(2-chloro-4-pyridinyl)oxy]-3-nitrobenzonitrile

C12H6ClN3O3 — CID 63778302

IUPAC4-[(2-chloro-4-pyridinyl)oxy]-3-nitrobenzonitrile
SMILESN#Cc1ccc(Oc2ccnc(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H6ClN3O3/c13-12-6-9(3-4-15-12)19-11-2-1-8(7-14)5-10(11)16(17)18/h1-6H
InChIKeyATCBFCKDRWENIL-UHFFFAOYSA-N
MW275.65 g/mol
LogP3.31
Rot. Bonds3

About 4-[(2-chloro-4-pyridinyl)oxy]-3-nitrobenzonitrile

4-[(2-chloro-4-pyridinyl)oxy]-3-nitrobenzonitrile (PubChem CID 63778302) has the molecular formula C12H6ClN3O3 and a molecular weight of 275.65 g/mol. Its IUPAC name is 4-[(2-chloro-4-pyridinyl)oxy]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(2-chloro-4-pyridinyl)oxy]-3-nitrobenzonitrile
PubChem CID63778302
Molecular FormulaC12H6ClN3O3
Molecular Weight275.65 g/mol
Exact Mass275.01
IUPAC Name4-[(2-chloro-4-pyridinyl)oxy]-3-nitrobenzonitrile
SMILESN#Cc1ccc(Oc2ccnc(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H6ClN3O3/c13-12-6-9(3-4-15-12)19-11-2-1-8(7-14)5-10(11)16(17)18/h1-6H
InChIKeyATCBFCKDRWENIL-UHFFFAOYSA-N
XLogP3.31
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.65
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile
CID 23961758
4-(4-chloro-3-ethylphenoxy)-3-nitrobenzonitrile
CID 16960381
4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile
CID 81273442
3-nitro-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile
CID 102749640
4-(3-cyano-5-fluorophenoxy)-3-nitrobenzonitrile
CID 102818063
2-chloro-4-(5-chloro-2-fluoro-4-nitrophenoxy)pyridine
CID 118025233
4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)oxy]-3-nitrobenzonitrile
CID 80872949
4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-nitrobenzonitrile
CID 79081523
4-(6-chloro-2-ethylpyrimidin-4-yl)oxy-3-nitrobenzonitrile
CID 80938626
4-[(6-acetyl-3-pyridinyl)oxy]-3-nitrobenzonitrile
CID 83118833
3-nitro-4-[3-(triazol-1-yl)phenoxy]benzonitrile
CID 133459509
4-[4-(2-methylbutan-2-yl)phenoxy]-3-nitrobenzonitrile
CID 18207680

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-pyridinyl)oxy]-3-nitrobenzonitrile?
The IUPAC name of 4-[(2-chloro-4-pyridinyl)oxy]-3-nitrobenzonitrile (CID 63778302) is 4-[(2-chloro-4-pyridinyl)oxy]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(2-chloro-4-pyridinyl)oxy]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(2-chloro-4-pyridinyl)oxy]-3-nitrobenzonitrile is N#Cc1ccc(Oc2ccnc(Cl)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2-chloro-4-pyridinyl)oxy]-3-nitrobenzonitrile?
The InChIKey is ATCBFCKDRWENIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClN3O3/c13-12-6-9(3-4-15-12)19-11-2-1-8(7-14)5-10(11)16(17)18/h1-6H.
What are the key properties of 4-[(2-chloro-4-pyridinyl)oxy]-3-nitrobenzonitrile?
4-[(2-chloro-4-pyridinyl)oxy]-3-nitrobenzonitrile has a molecular weight of 275.65 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-pyridinyl)oxy]-3-nitrobenzonitrile is sourced from PubChem (CID 63778302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).