4-[4-(chloromethyl)-2-nitrophenoxy]benzonitrile

C14H9ClN2O3 — CID 28964838

IUPAC4-[4-(chloromethyl)-2-nitrophenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc(CCl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H9ClN2O3/c15-8-11-3-6-14(13(7-11)17(18)19)20-12-4-1-10(9-16)2-5-12/h1-7H,8H2
InChIKeyXMYMKWYQHWULOU-UHFFFAOYSA-N
MW288.69 g/mol
LogP4.00
Rot. Bonds4

About 4-[4-(chloromethyl)-2-nitrophenoxy]benzonitrile

4-[4-(chloromethyl)-2-nitrophenoxy]benzonitrile (PubChem CID 28964838) has the molecular formula C14H9ClN2O3 and a molecular weight of 288.69 g/mol. Its IUPAC name is 4-[4-(chloromethyl)-2-nitrophenoxy]benzonitrile.

Molecular Properties

Compound Name4-[4-(chloromethyl)-2-nitrophenoxy]benzonitrile
PubChem CID28964838
Molecular FormulaC14H9ClN2O3
Molecular Weight288.69 g/mol
Exact Mass288.03
IUPAC Name4-[4-(chloromethyl)-2-nitrophenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc(CCl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H9ClN2O3/c15-8-11-3-6-14(13(7-11)17(18)19)20-12-4-1-10(9-16)2-5-12/h1-7H,8H2
InChIKeyXMYMKWYQHWULOU-UHFFFAOYSA-N
XLogP4.00
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 ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-formyl-2-nitrophenoxy)benzonitrile
CID 27815691
1-[4-(chloromethyl)phenoxy]-4-methyl-2-nitrobenzene
CID 61312029
4-[4-(chloromethyl)-2-nitrophenoxy]-2-fluoro-1-methylbenzene
CID 107169704
4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile
CID 23961758
4-(4-chloro-3-ethylphenoxy)-3-nitrobenzonitrile
CID 16960381
4-[4-(2-methylbutan-2-yl)phenoxy]-3-nitrobenzonitrile
CID 18207680
4-[[5-(chloromethyl)-3-methyl-2-pyridinyl]oxy]-3-nitrobenzonitrile
CID 80631592
1,2,4-trichloro-5-[4-(chloromethyl)-2-nitrophenoxy]benzene
CID 28964661
4-[4-(1-hydroxyethyl)phenoxy]-3-nitrobenzonitrile
CID 60723698
4-(chloromethyl)-2-fluoro-1-(4-nitrophenoxy)benzene
CID 54915517
4-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile
CID 103483260
4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile
CID 81273442

Frequently Asked Questions

What is the IUPAC name of 4-[4-(chloromethyl)-2-nitrophenoxy]benzonitrile?
The IUPAC name of 4-[4-(chloromethyl)-2-nitrophenoxy]benzonitrile (CID 28964838) is 4-[4-(chloromethyl)-2-nitrophenoxy]benzonitrile.
What is the SMILES notation for 4-[4-(chloromethyl)-2-nitrophenoxy]benzonitrile?
The canonical SMILES for 4-[4-(chloromethyl)-2-nitrophenoxy]benzonitrile is N#Cc1ccc(Oc2ccc(CCl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[4-(chloromethyl)-2-nitrophenoxy]benzonitrile?
The InChIKey is XMYMKWYQHWULOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O3/c15-8-11-3-6-14(13(7-11)17(18)19)20-12-4-1-10(9-16)2-5-12/h1-7H,8H2.
What are the key properties of 4-[4-(chloromethyl)-2-nitrophenoxy]benzonitrile?
4-[4-(chloromethyl)-2-nitrophenoxy]benzonitrile has a molecular weight of 288.69 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(chloromethyl)-2-nitrophenoxy]benzonitrile is sourced from PubChem (CID 28964838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).