5-[3-(2-methoxyethoxy)propoxy]-2-nitrobenzonitrile

C13H16N2O5 — CID 103402382

IUPAC5-[3-(2-methoxyethoxy)propoxy]-2-nitrobenzonitrile
SMILESCOCCOCCCOc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C13H16N2O5/c1-18-7-8-19-5-2-6-20-12-3-4-13(15(16)17)11(9-12)10-14/h3-4,9H,2,5-8H2,1H3
InChIKeyRGCRXWCHEWHGRP-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.90
Rot. Bonds9

About 5-[3-(2-methoxyethoxy)propoxy]-2-nitrobenzonitrile

5-[3-(2-methoxyethoxy)propoxy]-2-nitrobenzonitrile (PubChem CID 103402382) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 5-[3-(2-methoxyethoxy)propoxy]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[3-(2-methoxyethoxy)propoxy]-2-nitrobenzonitrile
PubChem CID103402382
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name5-[3-(2-methoxyethoxy)propoxy]-2-nitrobenzonitrile
SMILESCOCCOCCCOc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C13H16N2O5/c1-18-7-8-19-5-2-6-20-12-3-4-13(15(16)17)11(9-12)10-14/h3-4,9H,2,5-8H2,1H3
InChIKeyRGCRXWCHEWHGRP-UHFFFAOYSA-N
XLogP1.90
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

5-(2-butoxyethoxy)-2-nitrobenzonitrile
CID 115501458
5-heptoxy-2-nitrobenzonitrile
CID 115501456
5-[4-(2-methoxyethoxy)butylamino]-2-nitrobenzonitrile
CID 115751952
2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-nitrobenzene
CID 118410599
2-nitro-5-(3-phenylpropoxy)benzonitrile
CID 115501528
2-amino-5-[2-(3-methoxypropoxy)ethoxy]benzonitrile
CID 103176798
5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid
CID 104560470
2-nitro-5-(2,2,2-trifluoroethoxy)benzonitrile
CID 115501376
5-[4-(3-cyano-4-nitrophenoxy)phenoxy]-2-nitrobenzonitrile
CID 57110748
4-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzonitrile
CID 104561582
2-fluoro-4-(4-methoxybutoxy)-1-nitrobenzene
CID 115777007
5-(4-methoxybutoxy)-2-nitrobenzoic acid
CID 102739582

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-methoxyethoxy)propoxy]-2-nitrobenzonitrile?
The IUPAC name of 5-[3-(2-methoxyethoxy)propoxy]-2-nitrobenzonitrile (CID 103402382) is 5-[3-(2-methoxyethoxy)propoxy]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[3-(2-methoxyethoxy)propoxy]-2-nitrobenzonitrile?
The canonical SMILES for 5-[3-(2-methoxyethoxy)propoxy]-2-nitrobenzonitrile is COCCOCCCOc1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 5-[3-(2-methoxyethoxy)propoxy]-2-nitrobenzonitrile?
The InChIKey is RGCRXWCHEWHGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-18-7-8-19-5-2-6-20-12-3-4-13(15(16)17)11(9-12)10-14/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 5-[3-(2-methoxyethoxy)propoxy]-2-nitrobenzonitrile?
5-[3-(2-methoxyethoxy)propoxy]-2-nitrobenzonitrile has a molecular weight of 280.28 g/mol, XLogP of 1.90, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-methoxyethoxy)propoxy]-2-nitrobenzonitrile is sourced from PubChem (CID 103402382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).