2,2-dimethyl-5-(2-methyl-3-nitrophenoxy)pentanenitrile

C14H18N2O3 — CID 65257329

IUPAC2,2-dimethyl-5-(2-methyl-3-nitrophenoxy)pentanenitrile
SMILESCc1c(OCCCC(C)(C)C#N)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O3/c1-11-12(16(17)18)6-4-7-13(11)19-9-5-8-14(2,3)10-15/h4,6-7H,5,8-9H2,1-3H3
InChIKeyGOLCNCSEVJEZAP-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.61
Rot. Bonds6

About 2,2-dimethyl-5-(2-methyl-3-nitrophenoxy)pentanenitrile

2,2-dimethyl-5-(2-methyl-3-nitrophenoxy)pentanenitrile (PubChem CID 65257329) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2,2-dimethyl-5-(2-methyl-3-nitrophenoxy)pentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-(2-methyl-3-nitrophenoxy)pentanenitrile
PubChem CID65257329
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2,2-dimethyl-5-(2-methyl-3-nitrophenoxy)pentanenitrile
SMILESCc1c(OCCCC(C)(C)C#N)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O3/c1-11-12(16(17)18)6-4-7-13(11)19-9-5-8-14(2,3)10-15/h4,6-7H,5,8-9H2,1-3H3
InChIKeyGOLCNCSEVJEZAP-UHFFFAOYSA-N
XLogP3.61
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.61
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-4-(2-nitrophenoxy)butanenitrile
CID 65256818
1-(3-bromopropoxy)-2-methyl-3-nitrobenzene
CID 43437961
1-but-3-ynoxy-2-methyl-3-nitrobenzene
CID 63655623
5-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpentanenitrile
CID 114416696
5-[5-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile
CID 65255941
5-[4-(hydroxymethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile
CID 65256243
2,2-dimethyl-4-(4-methyl-2-nitrophenoxy)butanenitrile
CID 65257079
2,2-dimethyl-6-(2-methyl-5-nitrophenoxy)hexanenitrile
CID 106710462
5-(2-fluoro-3-methylphenoxy)-2,2-dimethylpentanenitrile
CID 103988316
N-methyl-2-(2-methyl-3-nitrophenoxy)ethanamine
CID 43437970
6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanenitrile
CID 106710394
1-(bromomethoxy)-2-methyl-3-nitrobenzene
CID 67096067

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(2-methyl-3-nitrophenoxy)pentanenitrile?
The IUPAC name of 2,2-dimethyl-5-(2-methyl-3-nitrophenoxy)pentanenitrile (CID 65257329) is 2,2-dimethyl-5-(2-methyl-3-nitrophenoxy)pentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-(2-methyl-3-nitrophenoxy)pentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-(2-methyl-3-nitrophenoxy)pentanenitrile is Cc1c(OCCCC(C)(C)C#N)cccc1[N+](=O)[O-].
What is the InChIKey of 2,2-dimethyl-5-(2-methyl-3-nitrophenoxy)pentanenitrile?
The InChIKey is GOLCNCSEVJEZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-11-12(16(17)18)6-4-7-13(11)19-9-5-8-14(2,3)10-15/h4,6-7H,5,8-9H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-(2-methyl-3-nitrophenoxy)pentanenitrile?
2,2-dimethyl-5-(2-methyl-3-nitrophenoxy)pentanenitrile has a molecular weight of 262.31 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(2-methyl-3-nitrophenoxy)pentanenitrile is sourced from PubChem (CID 65257329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).