3-chloro-4-(2-nitrophenoxy)benzonitrile

C13H7ClN2O3 — CID 11708872

IUPAC3-chloro-4-(2-nitrophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2ccccc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H7ClN2O3/c14-10-7-9(8-15)5-6-12(10)19-13-4-2-1-3-11(13)16(17)18/h1-7H
InChIKeyRWGZQAUJGBUBSI-UHFFFAOYSA-N
MW274.66 g/mol
LogP3.91
Rot. Bonds3

About 3-chloro-4-(2-nitrophenoxy)benzonitrile

3-chloro-4-(2-nitrophenoxy)benzonitrile (PubChem CID 11708872) has the molecular formula C13H7ClN2O3 and a molecular weight of 274.66 g/mol. Its IUPAC name is 3-chloro-4-(2-nitrophenoxy)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(2-nitrophenoxy)benzonitrile
PubChem CID11708872
Molecular FormulaC13H7ClN2O3
Molecular Weight274.66 g/mol
Exact Mass274.01
IUPAC Name3-chloro-4-(2-nitrophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2ccccc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H7ClN2O3/c14-10-7-9(8-15)5-6-12(10)19-13-4-2-1-3-11(13)16(17)18/h1-7H
InChIKeyRWGZQAUJGBUBSI-UHFFFAOYSA-N
XLogP3.91
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.66
LogP ≤ 53.91
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-(2-chloro-4-fluorophenoxy)-4-nitrobenzonitrile
CID 133477901
3-chloro-4-(2-fluoro-6-nitrophenoxy)benzonitrile
CID 104831691
(2-chloro-4-cyanophenyl) 2-nitrobenzenesulfonate
CID 26531629
3-(2-nitrophenoxy)benzonitrile
CID 9194888
3-chloro-4-(3-fluoro-4-nitrophenoxy)benzonitrile
CID 63088716
4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile
CID 23961758
2-chloro-4-(2-nitrophenoxy)benzonitrile
CID 62947163
3-nitro-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile
CID 102749640
5-fluoro-2-(2-nitrophenoxy)benzonitrile
CID 63668372
4-(4-chloro-2-nitrophenoxy)-3-fluorobenzonitrile
CID 43657467
4-(2-chloro-4-nitrophenoxy)-3-methoxybenzonitrile
CID 9195338
(1R)-1-[3-chloro-4-(2-nitrophenoxy)phenyl]ethanol
CID 63374618

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-nitrophenoxy)benzonitrile?
The IUPAC name of 3-chloro-4-(2-nitrophenoxy)benzonitrile (CID 11708872) is 3-chloro-4-(2-nitrophenoxy)benzonitrile.
What is the SMILES notation for 3-chloro-4-(2-nitrophenoxy)benzonitrile?
The canonical SMILES for 3-chloro-4-(2-nitrophenoxy)benzonitrile is N#Cc1ccc(Oc2ccccc2[N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-4-(2-nitrophenoxy)benzonitrile?
The InChIKey is RWGZQAUJGBUBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN2O3/c14-10-7-9(8-15)5-6-12(10)19-13-4-2-1-3-11(13)16(17)18/h1-7H.
What are the key properties of 3-chloro-4-(2-nitrophenoxy)benzonitrile?
3-chloro-4-(2-nitrophenoxy)benzonitrile has a molecular weight of 274.66 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-nitrophenoxy)benzonitrile is sourced from PubChem (CID 11708872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).