2,2-dimethyl-6-(4-nitrophenoxy)hexanenitrile

C14H18N2O3 — CID 106710452

IUPAC2,2-dimethyl-6-(4-nitrophenoxy)hexanenitrile
SMILESCC(C)(C#N)CCCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O3/c1-14(2,11-15)9-3-4-10-19-13-7-5-12(6-8-13)16(17)18/h5-8H,3-4,9-10H2,1-2H3
InChIKeyXBGMEUQPKMKUFO-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.69
Rot. Bonds7

About 2,2-dimethyl-6-(4-nitrophenoxy)hexanenitrile

2,2-dimethyl-6-(4-nitrophenoxy)hexanenitrile (PubChem CID 106710452) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2,2-dimethyl-6-(4-nitrophenoxy)hexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-(4-nitrophenoxy)hexanenitrile
PubChem CID106710452
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2,2-dimethyl-6-(4-nitrophenoxy)hexanenitrile
SMILESCC(C)(C#N)CCCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O3/c1-14(2,11-15)9-3-4-10-19-13-7-5-12(6-8-13)16(17)18/h5-8H,3-4,9-10H2,1-2H3
InChIKeyXBGMEUQPKMKUFO-UHFFFAOYSA-N
XLogP3.69
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.69
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

2,2-dimethyl-6-(2-methyl-5-nitrophenoxy)hexanenitrile
CID 106710462
6-(4-aminophenoxy)-2,2-dimethylhexanenitrile
CID 106708279
2,2-dimethyl-6-(4-nitrophenoxy)hexanoic acid
CID 106714337
1-nitro-4-octadecoxybenzene
CID 4258205
6-[4-(2-methoxyethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106710432
1-(4-bromobutoxy)-4-nitrobenzene
CID 2063669
4-(3-bromo-5-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 103588643
6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanenitrile
CID 106710394
5-[2-(hydroxymethyl)-4-nitrophenoxy]-2,2-dimethylpentanenitrile
CID 65255458
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
1-(3-iodopropoxy)-4-nitrobenzene
CID 15675890
6-(5-formyl-2-nitrophenoxy)-2,2-dimethylhexanenitrile
CID 106710647

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(4-nitrophenoxy)hexanenitrile?
The IUPAC name of 2,2-dimethyl-6-(4-nitrophenoxy)hexanenitrile (CID 106710452) is 2,2-dimethyl-6-(4-nitrophenoxy)hexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-(4-nitrophenoxy)hexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-(4-nitrophenoxy)hexanenitrile is CC(C)(C#N)CCCCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,2-dimethyl-6-(4-nitrophenoxy)hexanenitrile?
The InChIKey is XBGMEUQPKMKUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-14(2,11-15)9-3-4-10-19-13-7-5-12(6-8-13)16(17)18/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 2,2-dimethyl-6-(4-nitrophenoxy)hexanenitrile?
2,2-dimethyl-6-(4-nitrophenoxy)hexanenitrile has a molecular weight of 262.31 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(4-nitrophenoxy)hexanenitrile is sourced from PubChem (CID 106710452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).