5-[5-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile

C14H17ClN2O3 — CID 65255941

IUPAC5-[5-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCOc1cc(CCl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN2O3/c1-14(2,10-16)6-3-7-20-13-8-11(9-15)4-5-12(13)17(18)19/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyVLTVJHXFIREYOS-UHFFFAOYSA-N
MW296.75 g/mol
LogP4.04
Rot. Bonds7

About 5-[5-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile

5-[5-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile (PubChem CID 65255941) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 5-[5-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[5-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile
PubChem CID65255941
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name5-[5-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCOc1cc(CCl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN2O3/c1-14(2,10-16)6-3-7-20-13-8-11(9-15)4-5-12(13)17(18)19/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyVLTVJHXFIREYOS-UHFFFAOYSA-N
XLogP4.04
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 ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[5-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylhexanenitrile
CID 106713045
5-[4-(hydroxymethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile
CID 65256243
6-(5-formyl-2-nitrophenoxy)-2,2-dimethylhexanenitrile
CID 106710647
6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanenitrile
CID 106710394
2,2-dimethyl-5-(2-methyl-3-nitrophenoxy)pentanenitrile
CID 65257329
4-(4-ethyl-2-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65256820
2,2-dimethyl-4-(2-nitrophenoxy)butanenitrile
CID 65256818
5-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpentanenitrile
CID 114416696
4-(chloromethyl)-2-nitro-1-(4,4,4-trifluorobutoxy)benzene
CID 115514392
5-[3-(chloromethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255992
5-[4-(chloromethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpentanenitrile
CID 65255725
2,2-dimethyl-4-(4-methyl-2-nitrophenoxy)butanenitrile
CID 65257079

Frequently Asked Questions

What is the IUPAC name of 5-[5-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[5-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile (CID 65255941) is 5-[5-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[5-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[5-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCOc1cc(CCl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[5-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile?
The InChIKey is VLTVJHXFIREYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-14(2,10-16)6-3-7-20-13-8-11(9-15)4-5-12(13)17(18)19/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of 5-[5-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile?
5-[5-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile has a molecular weight of 296.75 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65255941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).