ethane;1-ethoxy-4-nitrobenzene;methane;1-methoxy-4-nitrobenzene;4-nitrophenol

C24H31N3O9 — CID 158868272

IUPACethane;1-ethoxy-4-nitrobenzene;methane;1-methoxy-4-nitrobenzene;4-nitrophenol
SMILESC.CC.CCOc1ccc([N+](=O)[O-])cc1.COc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(O)cc1
InChIInChI=1S/C8H9NO3.C7H7NO3.C6H5NO3.C2H6.CH4/c1-2-12-8-5-3-7(4-6-8)9(10)11;1-11-7-4-2-6(3-5-7)8(9)10;8-6-3-1-5(2-4-6)7(9)10;1-2;/h3-6H,2H2,1H3;2-5H,1H3;1-4,8H;1-2H3;1H4
InChIKeyJBNFVALDIXFRMV-UHFFFAOYSA-N
MW505.52 g/mol
LogP6.56
Rot. Bonds6

About ethane;1-ethoxy-4-nitrobenzene;methane;1-methoxy-4-nitrobenzene;4-nitrophenol

ethane;1-ethoxy-4-nitrobenzene;methane;1-methoxy-4-nitrobenzene;4-nitrophenol (PubChem CID 158868272) has the molecular formula C24H31N3O9 and a molecular weight of 505.52 g/mol. Its IUPAC name is ethane;1-ethoxy-4-nitrobenzene;methane;1-methoxy-4-nitrobenzene;4-nitrophenol.

Molecular Properties

Compound Nameethane;1-ethoxy-4-nitrobenzene;methane;1-methoxy-4-nitrobenzene;4-nitrophenol
PubChem CID158868272
Molecular FormulaC24H31N3O9
Molecular Weight505.52 g/mol
Exact Mass505.21
IUPAC Nameethane;1-ethoxy-4-nitrobenzene;methane;1-methoxy-4-nitrobenzene;4-nitrophenol
SMILESC.CC.CCOc1ccc([N+](=O)[O-])cc1.COc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(O)cc1
InChIInChI=1S/C8H9NO3.C7H7NO3.C6H5NO3.C2H6.CH4/c1-2-12-8-5-3-7(4-6-8)9(10)11;1-11-7-4-2-6(3-5-7)8(9)10;8-6-3-1-5(2-4-6)7(9)10;1-2;/h3-6H,2H2,1H3;2-5H,1H3;1-4,8H;1-2H3;1H4
InChIKeyJBNFVALDIXFRMV-UHFFFAOYSA-N
XLogP6.56
TPSA168.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.52
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

sodium;chloroethane;1-ethoxy-4-methoxybenzene;4-methoxyphenol;hydroxide
CID 159331010
4-nitrophenol
CID 88714583
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
2-(4-ethoxyphenoxy)-5-nitroaniline
CID 62506652
4-nitrophenol;phosphane
CID 157153413
methane;4-methoxyphenol
CID 159494332
6-O-[(4-ethoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2E,4E)-hexa-2,4-dienedioate
CID 101254258
1-[1-(4-methoxyphenyl)ethenyl]-4-nitrobenzene
CID 14961617
2-(4-methoxyphenoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3307651
1-fluoro-4-nitrobenzene;methane;bis(4-methoxyaniline);1-methoxy-4-nitrobenzene;propane
CID 159080860
N,N-bis(4-ethoxyphenyl)-4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
CID 102288244
1-[(Z)-3-bromo-4-(4-methoxyphenoxy)but-2-enoxy]-4-nitrobenzene
CID 122234621

Frequently Asked Questions

What is the IUPAC name of ethane;1-ethoxy-4-nitrobenzene;methane;1-methoxy-4-nitrobenzene;4-nitrophenol?
The IUPAC name of ethane;1-ethoxy-4-nitrobenzene;methane;1-methoxy-4-nitrobenzene;4-nitrophenol (CID 158868272) is ethane;1-ethoxy-4-nitrobenzene;methane;1-methoxy-4-nitrobenzene;4-nitrophenol.
What is the SMILES notation for ethane;1-ethoxy-4-nitrobenzene;methane;1-methoxy-4-nitrobenzene;4-nitrophenol?
The canonical SMILES for ethane;1-ethoxy-4-nitrobenzene;methane;1-methoxy-4-nitrobenzene;4-nitrophenol is C.CC.CCOc1ccc([N+](=O)[O-])cc1.COc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(O)cc1.
What is the InChIKey of ethane;1-ethoxy-4-nitrobenzene;methane;1-methoxy-4-nitrobenzene;4-nitrophenol?
The InChIKey is JBNFVALDIXFRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3.C7H7NO3.C6H5NO3.C2H6.CH4/c1-2-12-8-5-3-7(4-6-8)9(10)11;1-11-7-4-2-6(3-5-7)8(9)10;8-6-3-1-5(2-4-6)7(9)10;1-2;/h3-6H,2H2,1H3;2-5H,1H3;1-4,8H;1-2H3;1H4.
What are the key properties of ethane;1-ethoxy-4-nitrobenzene;methane;1-methoxy-4-nitrobenzene;4-nitrophenol?
ethane;1-ethoxy-4-nitrobenzene;methane;1-methoxy-4-nitrobenzene;4-nitrophenol has a molecular weight of 505.52 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethoxy-4-nitrobenzene;methane;1-methoxy-4-nitrobenzene;4-nitrophenol is sourced from PubChem (CID 158868272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).