1-[2-(3-ethoxyphenoxy)ethoxy]-2-nitrobenzene

C16H17NO5 — CID 2288967

IUPAC1-[2-(3-ethoxyphenoxy)ethoxy]-2-nitrobenzene
SMILESCCOc1cccc(OCCOc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H17NO5/c1-2-20-13-6-5-7-14(12-13)21-10-11-22-16-9-4-3-8-15(16)17(18)19/h3-9,12H,2,10-11H2,1H3
InChIKeyPOCDQCMIQGKBBQ-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.45
Rot. Bonds8

About 1-[2-(3-ethoxyphenoxy)ethoxy]-2-nitrobenzene

1-[2-(3-ethoxyphenoxy)ethoxy]-2-nitrobenzene (PubChem CID 2288967) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is 1-[2-(3-ethoxyphenoxy)ethoxy]-2-nitrobenzene.

Molecular Properties

Compound Name1-[2-(3-ethoxyphenoxy)ethoxy]-2-nitrobenzene
PubChem CID2288967
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name1-[2-(3-ethoxyphenoxy)ethoxy]-2-nitrobenzene
SMILESCCOc1cccc(OCCOc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H17NO5/c1-2-20-13-6-5-7-14(12-13)21-10-11-22-16-9-4-3-8-15(16)17(18)19/h3-9,12H,2,10-11H2,1H3
InChIKeyPOCDQCMIQGKBBQ-UHFFFAOYSA-N
XLogP3.45
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.45
H-Bond Donors ≤ 50
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

2-Nitrophenyl phenyl ether
CID 16661
2-Nitrophenetole
CID 11889
1,2-bis(2-Nitrophenoxy)ethane
CID 394580
1-(2-Methoxyphenoxy)-2-nitrobenzene
CID 254143
2-Nitrophenyl pentyl ether
CID 231833
1-Butoxy-2-nitrobenzene
CID 244270
1,3,5-Trimethoxy-2-nitrobenzene
CID 518903
Diethylene glycol bis(2-nitrophenyl) ether
CID 2748735
2-Nitrophenyl octyl ether
CID 169952
Benzene, 1,3-bis(4-nitrophenoxy)-
CID 3106068
(Z)-1,2,3-trimethoxy-5-(4-methoxy-3-nitrostyryl)benzene
CID 10617491
2,4-Dimethoxy-1-nitrobenzene
CID 78633

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethoxyphenoxy)ethoxy]-2-nitrobenzene?
The IUPAC name of 1-[2-(3-ethoxyphenoxy)ethoxy]-2-nitrobenzene (CID 2288967) is 1-[2-(3-ethoxyphenoxy)ethoxy]-2-nitrobenzene.
What is the SMILES notation for 1-[2-(3-ethoxyphenoxy)ethoxy]-2-nitrobenzene?
The canonical SMILES for 1-[2-(3-ethoxyphenoxy)ethoxy]-2-nitrobenzene is CCOc1cccc(OCCOc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(3-ethoxyphenoxy)ethoxy]-2-nitrobenzene?
The InChIKey is POCDQCMIQGKBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-2-20-13-6-5-7-14(12-13)21-10-11-22-16-9-4-3-8-15(16)17(18)19/h3-9,12H,2,10-11H2,1H3.
What are the key properties of 1-[2-(3-ethoxyphenoxy)ethoxy]-2-nitrobenzene?
1-[2-(3-ethoxyphenoxy)ethoxy]-2-nitrobenzene has a molecular weight of 303.31 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethoxyphenoxy)ethoxy]-2-nitrobenzene is sourced from PubChem (CID 2288967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).