3-nitro-4-[3-(4-nitrophenoxy)propoxy]phenol

C15H14N2O7 — CID 14595396

IUPAC3-nitro-4-[3-(4-nitrophenoxy)propoxy]phenol
SMILESO=[N+]([O-])c1ccc(OCCCOc2ccc(O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H14N2O7/c18-12-4-7-15(14(10-12)17(21)22)24-9-1-8-23-13-5-2-11(3-6-13)16(19)20/h2-7,10,18H,1,8-9H2
InChIKeyAGMMQQKGXOSQGP-UHFFFAOYSA-N
MW334.28 g/mol
LogP3.06
Rot. Bonds8

About 3-nitro-4-[3-(4-nitrophenoxy)propoxy]phenol

3-nitro-4-[3-(4-nitrophenoxy)propoxy]phenol (PubChem CID 14595396) has the molecular formula C15H14N2O7 and a molecular weight of 334.28 g/mol. Its IUPAC name is 3-nitro-4-[3-(4-nitrophenoxy)propoxy]phenol.

Molecular Properties

Compound Name3-nitro-4-[3-(4-nitrophenoxy)propoxy]phenol
PubChem CID14595396
Molecular FormulaC15H14N2O7
Molecular Weight334.28 g/mol
Exact Mass334.08
IUPAC Name3-nitro-4-[3-(4-nitrophenoxy)propoxy]phenol
SMILESO=[N+]([O-])c1ccc(OCCCOc2ccc(O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H14N2O7/c18-12-4-7-15(14(10-12)17(21)22)24-9-1-8-23-13-5-2-11(3-6-13)16(19)20/h2-7,10,18H,1,8-9H2
InChIKeyAGMMQQKGXOSQGP-UHFFFAOYSA-N
XLogP3.06
TPSA124.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxy]-2,4-dinitrobenzene
CID 57220439
4-[4-(4-hydroxy-2-nitrophenoxy)-3-nitrophenoxy]-3-nitrophenol
CID 91275856
1-(4-bromobutoxy)-2,4-dinitrobenzene
CID 139648984
3-(4-nitrophenoxy)propane-1-sulfonic acid
CID 3017110
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
2,4-dinitro-1-(4-propoxyphenoxy)benzene
CID 9111018
2-[2-[2-[2-[3-(4-nitrophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 22975886
1-(3-iodopropoxy)-4-nitrobenzene
CID 15675890
3-[3-(4-chloro-2-nitrophenoxy)propoxy]benzonitrile
CID 112824321
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
2-butoxy-5-nitrophenol
CID 141158099
4-[(4-nitrophenyl)methoxy]benzene-1,3-diol
CID 139941851

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[3-(4-nitrophenoxy)propoxy]phenol?
The IUPAC name of 3-nitro-4-[3-(4-nitrophenoxy)propoxy]phenol (CID 14595396) is 3-nitro-4-[3-(4-nitrophenoxy)propoxy]phenol.
What is the SMILES notation for 3-nitro-4-[3-(4-nitrophenoxy)propoxy]phenol?
The canonical SMILES for 3-nitro-4-[3-(4-nitrophenoxy)propoxy]phenol is O=[N+]([O-])c1ccc(OCCCOc2ccc(O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 3-nitro-4-[3-(4-nitrophenoxy)propoxy]phenol?
The InChIKey is AGMMQQKGXOSQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O7/c18-12-4-7-15(14(10-12)17(21)22)24-9-1-8-23-13-5-2-11(3-6-13)16(19)20/h2-7,10,18H,1,8-9H2.
What are the key properties of 3-nitro-4-[3-(4-nitrophenoxy)propoxy]phenol?
3-nitro-4-[3-(4-nitrophenoxy)propoxy]phenol has a molecular weight of 334.28 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[3-(4-nitrophenoxy)propoxy]phenol is sourced from PubChem (CID 14595396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).