4-[(4-chloro-3-nitrophenyl)methoxy]benzonitrile

C14H9ClN2O3 — CID 43350403

IUPAC4-[(4-chloro-3-nitrophenyl)methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H9ClN2O3/c15-13-6-3-11(7-14(13)17(18)19)9-20-12-4-1-10(8-16)2-5-12/h1-7H,9H2
InChIKeyUCGBOFKOWRWPOB-UHFFFAOYSA-N
MW288.69 g/mol
LogP3.70
Rot. Bonds4

About 4-[(4-chloro-3-nitrophenyl)methoxy]benzonitrile

4-[(4-chloro-3-nitrophenyl)methoxy]benzonitrile (PubChem CID 43350403) has the molecular formula C14H9ClN2O3 and a molecular weight of 288.69 g/mol. Its IUPAC name is 4-[(4-chloro-3-nitrophenyl)methoxy]benzonitrile.

Molecular Properties

Compound Name4-[(4-chloro-3-nitrophenyl)methoxy]benzonitrile
PubChem CID43350403
Molecular FormulaC14H9ClN2O3
Molecular Weight288.69 g/mol
Exact Mass288.03
IUPAC Name4-[(4-chloro-3-nitrophenyl)methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H9ClN2O3/c15-13-6-3-11(7-14(13)17(18)19)9-20-12-4-1-10(8-16)2-5-12/h1-7H,9H2
InChIKeyUCGBOFKOWRWPOB-UHFFFAOYSA-N
XLogP3.70
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 53.70
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

4-[(2-chloro-5-nitrophenyl)methoxy]benzonitrile
CID 43169197
4-[(4-chloro-3-nitrophenyl)methoxy]-2-fluoro-1-methylbenzene
CID 107169108
5-[(4-chloro-3-nitrophenyl)methoxy]-2,3-dihydro-1H-indene
CID 43350469
1-chloro-4-[(4-methoxyphenyl)methoxy]-2-nitrobenzene
CID 10661416
4-chloro-3-nitrobenzonitrile;ethane
CID 143546279
1,2,4-trichloro-5-[(4-chloro-3-nitrophenyl)methoxy]benzene
CID 43350426
1-chloro-4-[(3-ethylphenoxy)methyl]-2-nitrobenzene
CID 43350457
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
4-[(4-chloro-3-methylphenoxy)methyl]benzonitrile
CID 22688362
4-[(2-nitrophenyl)methoxy]benzonitrile
CID 24702711
2-[(4-chloro-3-nitrophenyl)methoxy]-1,3-dimethylbenzene
CID 43350369
4-[[4-[(3-nitro-2-pyridinyl)oxy]phenoxy]methyl]benzonitrile
CID 139780055

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-nitrophenyl)methoxy]benzonitrile?
The IUPAC name of 4-[(4-chloro-3-nitrophenyl)methoxy]benzonitrile (CID 43350403) is 4-[(4-chloro-3-nitrophenyl)methoxy]benzonitrile.
What is the SMILES notation for 4-[(4-chloro-3-nitrophenyl)methoxy]benzonitrile?
The canonical SMILES for 4-[(4-chloro-3-nitrophenyl)methoxy]benzonitrile is N#Cc1ccc(OCc2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[(4-chloro-3-nitrophenyl)methoxy]benzonitrile?
The InChIKey is UCGBOFKOWRWPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O3/c15-13-6-3-11(7-14(13)17(18)19)9-20-12-4-1-10(8-16)2-5-12/h1-7H,9H2.
What are the key properties of 4-[(4-chloro-3-nitrophenyl)methoxy]benzonitrile?
4-[(4-chloro-3-nitrophenyl)methoxy]benzonitrile has a molecular weight of 288.69 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-nitrophenyl)methoxy]benzonitrile is sourced from PubChem (CID 43350403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).