6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanenitrile

C14H17ClN2O3 — CID 106710394

IUPAC6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCOc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN2O3/c1-14(2,10-16)7-3-4-8-20-13-6-5-11(15)9-12(13)17(18)19/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyYZPRJVNECFAFEN-UHFFFAOYSA-N
MW296.75 g/mol
LogP4.35
Rot. Bonds7

About 6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanenitrile

6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanenitrile (PubChem CID 106710394) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanenitrile
PubChem CID106710394
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCOc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN2O3/c1-14(2,10-16)7-3-4-8-20-13-6-5-11(15)9-12(13)17(18)19/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyYZPRJVNECFAFEN-UHFFFAOYSA-N
XLogP4.35
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

6-[4-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylhexanenitrile
CID 106713045
6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanoic acid
CID 106714283
5-[4-(hydroxymethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile
CID 65256243
2,2-dimethyl-4-(4-methyl-2-nitrophenoxy)butanenitrile
CID 65257079
4-(4-ethyl-2-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65256820
6-(5-formyl-2-nitrophenoxy)-2,2-dimethylhexanenitrile
CID 106710647
2,2-dimethyl-6-(2-methyl-5-nitrophenoxy)hexanenitrile
CID 106710462
4-chloro-2-nitro-1-pent-4-ynoxybenzene
CID 115870869
5-[5-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile
CID 65255941
3-(4-chloro-2-nitrophenoxy)propan-1-ol
CID 43509924
2,2-dimethyl-4-(2-nitrophenoxy)butanenitrile
CID 65256818
4-chloro-2-(4-cyano-4-methylpentoxy)benzonitrile
CID 80708576

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanenitrile (CID 106710394) is 6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCOc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanenitrile?
The InChIKey is YZPRJVNECFAFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-14(2,10-16)7-3-4-8-20-13-6-5-11(15)9-12(13)17(18)19/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanenitrile?
6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanenitrile has a molecular weight of 296.75 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106710394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).