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

C14H18N2O4 — CID 65255458

IUPAC5-[2-(hydroxymethyl)-4-nitrophenoxy]-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCOc1ccc([N+](=O)[O-])cc1CO
InChIInChI=1S/C14H18N2O4/c1-14(2,10-15)6-3-7-20-13-5-4-12(16(18)19)8-11(13)9-17/h4-5,8,17H,3,6-7,9H2,1-2H3
InChIKeyGZCNAVFGLFKTKF-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.80
Rot. Bonds7

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

5-[2-(hydroxymethyl)-4-nitrophenoxy]-2,2-dimethylpentanenitrile (PubChem CID 65255458) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 5-[2-(hydroxymethyl)-4-nitrophenoxy]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[2-(hydroxymethyl)-4-nitrophenoxy]-2,2-dimethylpentanenitrile
PubChem CID65255458
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name5-[2-(hydroxymethyl)-4-nitrophenoxy]-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCOc1ccc([N+](=O)[O-])cc1CO
InChIInChI=1S/C14H18N2O4/c1-14(2,10-15)6-3-7-20-13-5-4-12(16(18)19)8-11(13)9-17/h4-5,8,17H,3,6-7,9H2,1-2H3
InChIKeyGZCNAVFGLFKTKF-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

4-[2-(hydroxymethyl)-4-nitrophenoxy]-2-methylbutan-2-ol
CID 79356216
5-[4-chloro-2-(hydroxymethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255404
5-[4-(hydroxymethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile
CID 65256243
2,2-dimethyl-6-(2-methyl-5-nitrophenoxy)hexanenitrile
CID 106710462
[5-nitro-2-(3,3,3-trifluoropropoxy)phenyl]methanol
CID 64564855
[2-(3-ethoxypropoxy)-5-nitrophenyl]methanol
CID 65175373
[2-(2-fluoroethoxy)-5-nitrophenyl]methanol
CID 80695743
4-(2-formyl-4-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65252971
4-(2-fluoro-4-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65256974
(2-ethoxy-5-nitrophenyl)methanol
CID 28963811
2,2-dimethyl-6-(4-nitrophenoxy)hexanenitrile
CID 106710452
[2-[2-(3-methylbutoxy)ethoxy]-5-nitrophenyl]methanol
CID 61484381

Frequently Asked Questions

What is the IUPAC name of 5-[2-(hydroxymethyl)-4-nitrophenoxy]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[2-(hydroxymethyl)-4-nitrophenoxy]-2,2-dimethylpentanenitrile (CID 65255458) is 5-[2-(hydroxymethyl)-4-nitrophenoxy]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[2-(hydroxymethyl)-4-nitrophenoxy]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[2-(hydroxymethyl)-4-nitrophenoxy]-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCOc1ccc([N+](=O)[O-])cc1CO.
What is the InChIKey of 5-[2-(hydroxymethyl)-4-nitrophenoxy]-2,2-dimethylpentanenitrile?
The InChIKey is GZCNAVFGLFKTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-14(2,10-15)6-3-7-20-13-5-4-12(16(18)19)8-11(13)9-17/h4-5,8,17H,3,6-7,9H2,1-2H3.
What are the key properties of 5-[2-(hydroxymethyl)-4-nitrophenoxy]-2,2-dimethylpentanenitrile?
5-[2-(hydroxymethyl)-4-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-[2-(hydroxymethyl)-4-nitrophenoxy]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65255458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).