2-nitro-4-[2-[(2S)-oxan-2-yl]oxyethoxy]aniline

C13H18N2O5 — CID 125143099

IUPAC2-nitro-4-[2-[(2S)-oxan-2-yl]oxyethoxy]aniline
SMILESNc1ccc(OCCO[C@H]2CCCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c14-11-5-4-10(9-12(11)15(16)17)18-7-8-20-13-3-1-2-6-19-13/h4-5,9,13H,1-3,6-8,14H2/t13-/m0/s1
InChIKeyGWTLTGYJGNTLDF-ZDUSSCGKSA-N
MW282.30 g/mol
LogP2.10
Rot. Bonds6

About 2-nitro-4-[2-[(2S)-oxan-2-yl]oxyethoxy]aniline

2-nitro-4-[2-[(2S)-oxan-2-yl]oxyethoxy]aniline (PubChem CID 125143099) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-nitro-4-[2-[(2S)-oxan-2-yl]oxyethoxy]aniline.

Molecular Properties

Compound Name2-nitro-4-[2-[(2S)-oxan-2-yl]oxyethoxy]aniline
PubChem CID125143099
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-nitro-4-[2-[(2S)-oxan-2-yl]oxyethoxy]aniline
SMILESNc1ccc(OCCO[C@H]2CCCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c14-11-5-4-10(9-12(11)15(16)17)18-7-8-20-13-3-1-2-6-19-13/h4-5,9,13H,1-3,6-8,14H2/t13-/m0/s1
InChIKeyGWTLTGYJGNTLDF-ZDUSSCGKSA-N
XLogP2.10
TPSA96.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-[4-(4-nitrophenoxy)butoxy]oxane
CID 86179087
2-bromo-4-[2-(oxan-2-yloxy)ethoxy]benzonitrile
CID 177043004
2-(2-phenoxyethoxy)oxane
CID 11736193
2-[2-(4-bromo-3-methylphenoxy)ethoxy]oxane
CID 67314274
4-(3-morpholin-4-ylpropoxy)-2-nitroaniline
CID 142691529
2-methyl-6-nitro-3-[2-(oxan-2-yloxy)ethoxy]pyridine
CID 66600765
2-[2-(2-phenoxyethoxy)ethoxy]oxane
CID 68537956
1-methyl-4-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]piperazine
CID 167514034
4-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]butan-1-amine
CID 67378314
(2R)-2-(4-nitrophenoxy)oxane
CID 101172898
2-[2-(oxan-2-yloxy)ethoxy]xanthen-9-one
CID 10830997
3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-3-oxopropanal
CID 137354800

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-[2-[(2S)-oxan-2-yl]oxyethoxy]aniline?
The IUPAC name of 2-nitro-4-[2-[(2S)-oxan-2-yl]oxyethoxy]aniline (CID 125143099) is 2-nitro-4-[2-[(2S)-oxan-2-yl]oxyethoxy]aniline.
What is the SMILES notation for 2-nitro-4-[2-[(2S)-oxan-2-yl]oxyethoxy]aniline?
The canonical SMILES for 2-nitro-4-[2-[(2S)-oxan-2-yl]oxyethoxy]aniline is Nc1ccc(OCCO[C@H]2CCCCO2)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-4-[2-[(2S)-oxan-2-yl]oxyethoxy]aniline?
The InChIKey is GWTLTGYJGNTLDF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H18N2O5/c14-11-5-4-10(9-12(11)15(16)17)18-7-8-20-13-3-1-2-6-19-13/h4-5,9,13H,1-3,6-8,14H2/t13-/m0/s1.
What are the key properties of 2-nitro-4-[2-[(2S)-oxan-2-yl]oxyethoxy]aniline?
2-nitro-4-[2-[(2S)-oxan-2-yl]oxyethoxy]aniline has a molecular weight of 282.30 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-[2-[(2S)-oxan-2-yl]oxyethoxy]aniline is sourced from PubChem (CID 125143099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).