6-[4-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylhexanenitrile

C15H19ClN2O3 — CID 106713045

IUPAC6-[4-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCOc1ccc(CCl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H19ClN2O3/c1-15(2,11-17)7-3-4-8-21-14-6-5-12(10-16)9-13(14)18(19)20/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyWDVYPDPSJOWHTI-UHFFFAOYSA-N
MW310.78 g/mol
LogP4.43
Rot. Bonds8

About 6-[4-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylhexanenitrile

6-[4-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylhexanenitrile (PubChem CID 106713045) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 6-[4-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[4-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylhexanenitrile
PubChem CID106713045
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name6-[4-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCOc1ccc(CCl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H19ClN2O3/c1-15(2,11-17)7-3-4-8-21-14-6-5-12(10-16)9-13(14)18(19)20/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyWDVYPDPSJOWHTI-UHFFFAOYSA-N
XLogP4.43
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

5-[5-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile
CID 65255941
6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanenitrile
CID 106710394
5-[4-(hydroxymethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile
CID 65256243
4-(4-ethyl-2-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65256820
4-(chloromethyl)-2-nitro-1-pentoxybenzene
CID 14143299
4-(chloromethyl)-2-nitro-1-(4,4,4-trifluorobutoxy)benzene
CID 115514392
2,2-dimethyl-4-(4-methyl-2-nitrophenoxy)butanenitrile
CID 65257079
6-(5-formyl-2-nitrophenoxy)-2,2-dimethylhexanenitrile
CID 106710647
2,2-dimethyl-6-(2-methyl-5-nitrophenoxy)hexanenitrile
CID 106710462
2,2-dimethyl-4-(2-nitrophenoxy)butanenitrile
CID 65256818
2,2-dimethyl-5-(2-methyl-3-nitrophenoxy)pentanenitrile
CID 65257329
2,2-dimethyl-6-(4-nitrophenoxy)hexanenitrile
CID 106710452

Frequently Asked Questions

What is the IUPAC name of 6-[4-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[4-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylhexanenitrile (CID 106713045) is 6-[4-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[4-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[4-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCOc1ccc(CCl)cc1[N+](=O)[O-].
What is the InChIKey of 6-[4-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylhexanenitrile?
The InChIKey is WDVYPDPSJOWHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-15(2,11-17)7-3-4-8-21-14-6-5-12(10-16)9-13(14)18(19)20/h5-6,9H,3-4,7-8,10H2,1-2H3.
What are the key properties of 6-[4-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylhexanenitrile?
6-[4-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylhexanenitrile has a molecular weight of 310.78 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106713045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).