4-[(2-chloro-5-nitrophenyl)methoxy]benzonitrile

C14H9ClN2O3 — CID 43169197

IUPAC4-[(2-chloro-5-nitrophenyl)methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C14H9ClN2O3/c15-14-6-3-12(17(18)19)7-11(14)9-20-13-4-1-10(8-16)2-5-13/h1-7H,9H2
InChIKeyJVIKQNWQUIWECN-UHFFFAOYSA-N
MW288.69 g/mol
LogP3.70
Rot. Bonds4

About 4-[(2-chloro-5-nitrophenyl)methoxy]benzonitrile

4-[(2-chloro-5-nitrophenyl)methoxy]benzonitrile (PubChem CID 43169197) has the molecular formula C14H9ClN2O3 and a molecular weight of 288.69 g/mol. Its IUPAC name is 4-[(2-chloro-5-nitrophenyl)methoxy]benzonitrile.

Molecular Properties

Compound Name4-[(2-chloro-5-nitrophenyl)methoxy]benzonitrile
PubChem CID43169197
Molecular FormulaC14H9ClN2O3
Molecular Weight288.69 g/mol
Exact Mass288.03
IUPAC Name4-[(2-chloro-5-nitrophenyl)methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C14H9ClN2O3/c15-14-6-3-12(17(18)19)7-11(14)9-20-13-4-1-10(8-16)2-5-13/h1-7H,9H2
InChIKeyJVIKQNWQUIWECN-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-[(2,5-dichlorophenyl)methoxy]benzonitrile
CID 65317709
4-[(4-chloro-3-nitrophenyl)methoxy]benzonitrile
CID 43350403
4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile
CID 43462279
2-[(4-bromo-3-methylphenoxy)methyl]-1-chloro-4-nitrobenzene
CID 83133517
2-[(3-bromo-4-fluorophenoxy)methyl]-1-chloro-4-nitrobenzene
CID 83231215
4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]benzonitrile
CID 60918995
4-[(2-nitrophenyl)methoxy]benzonitrile
CID 24702711
3-chloro-4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile
CID 107807161
7-[(2-chloro-5-nitrophenyl)methoxy]-1-[7-[(2-chloro-5-nitrophenyl)methoxy]-2-ethenylnaphthalen-1-yl]-2-ethenylnaphthalene
CID 102507800
4-[2-(3-nitrophenoxy)ethoxy]benzonitrile
CID 27015053
1-chloro-2-[(2-methylphenoxy)methyl]-4-nitrobenzene
CID 43169195
2-(butoxymethyl)-1-chloro-4-nitrobenzene
CID 43267660

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-nitrophenyl)methoxy]benzonitrile?
The IUPAC name of 4-[(2-chloro-5-nitrophenyl)methoxy]benzonitrile (CID 43169197) is 4-[(2-chloro-5-nitrophenyl)methoxy]benzonitrile.
What is the SMILES notation for 4-[(2-chloro-5-nitrophenyl)methoxy]benzonitrile?
The canonical SMILES for 4-[(2-chloro-5-nitrophenyl)methoxy]benzonitrile is N#Cc1ccc(OCc2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of 4-[(2-chloro-5-nitrophenyl)methoxy]benzonitrile?
The InChIKey is JVIKQNWQUIWECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O3/c15-14-6-3-12(17(18)19)7-11(14)9-20-13-4-1-10(8-16)2-5-13/h1-7H,9H2.
What are the key properties of 4-[(2-chloro-5-nitrophenyl)methoxy]benzonitrile?
4-[(2-chloro-5-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-[(2-chloro-5-nitrophenyl)methoxy]benzonitrile is sourced from PubChem (CID 43169197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).