5-[4-(hydroxymethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile

C14H18N2O4 — CID 65256243

IUPAC5-[4-(hydroxymethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCOc1ccc(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-14(2,10-15)6-3-7-20-13-5-4-11(9-17)8-12(13)16(18)19/h4-5,8,17H,3,6-7,9H2,1-2H3
InChIKeyYOTHUNMGCWYDJY-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.80
Rot. Bonds7

About 5-[4-(hydroxymethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile

5-[4-(hydroxymethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile (PubChem CID 65256243) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 5-[4-(hydroxymethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[4-(hydroxymethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile
PubChem CID65256243
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name5-[4-(hydroxymethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCOc1ccc(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-14(2,10-15)6-3-7-20-13-5-4-11(9-17)8-12(13)16(18)19/h4-5,8,17H,3,6-7,9H2,1-2H3
InChIKeyYOTHUNMGCWYDJY-UHFFFAOYSA-N
XLogP2.80
TPSA96.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
4-(4-ethyl-2-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65256820
6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanenitrile
CID 106710394
5-[2-(hydroxymethyl)-4-nitrophenoxy]-2,2-dimethylpentanenitrile
CID 65255458
[4-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]methanol
CID 103034156
5-[5-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile
CID 65255941
2,2-dimethyl-4-(4-methyl-2-nitrophenoxy)butanenitrile
CID 65257079
[4-(3-methylsulfanylpropoxy)-3-nitrophenyl]methanol
CID 113473745
3-[4-(hydroxymethyl)-2-nitrophenoxy]propane-1-sulfonic acid
CID 58163388
6-[5-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylhexanenitrile
CID 106712921
2,2-dimethyl-5-(2-methyl-3-nitrophenoxy)pentanenitrile
CID 65257329
2,2-dimethyl-4-(2-nitrophenoxy)butanenitrile
CID 65256818

Frequently Asked Questions

What is the IUPAC name of 5-[4-(hydroxymethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[4-(hydroxymethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile (CID 65256243) is 5-[4-(hydroxymethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[4-(hydroxymethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[4-(hydroxymethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCOc1ccc(CO)cc1[N+](=O)[O-].
What is the InChIKey of 5-[4-(hydroxymethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile?
The InChIKey is YOTHUNMGCWYDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-14(2,10-15)6-3-7-20-13-5-4-11(9-17)8-12(13)16(18)19/h4-5,8,17H,3,6-7,9H2,1-2H3.
What are the key properties of 5-[4-(hydroxymethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile?
5-[4-(hydroxymethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile has a molecular weight of 278.31 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(hydroxymethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65256243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).