1-nitro-4-[4-(4-nitrophenoxy)butoxy]benzene

C16H16N2O6 — CID 606604

IUPAC1-nitro-4-[4-(4-nitrophenoxy)butoxy]benzene
SMILESO=[N+]([O-])c1ccc(OCCCCOc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H16N2O6/c19-17(20)13-3-7-15(8-4-13)23-11-1-2-12-24-16-9-5-14(6-10-16)18(21)22/h3-10H,1-2,11-12H2
InChIKeyKYECJWDYCBVFHN-UHFFFAOYSA-N
MW332.31 g/mol
LogP3.74
Rot. Bonds9

About 1-nitro-4-[4-(4-nitrophenoxy)butoxy]benzene

1-nitro-4-[4-(4-nitrophenoxy)butoxy]benzene (PubChem CID 606604) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is 1-nitro-4-[4-(4-nitrophenoxy)butoxy]benzene.

Molecular Properties

Compound Name1-nitro-4-[4-(4-nitrophenoxy)butoxy]benzene
PubChem CID606604
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name1-nitro-4-[4-(4-nitrophenoxy)butoxy]benzene
SMILESO=[N+]([O-])c1ccc(OCCCCOc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H16N2O6/c19-17(20)13-3-7-15(8-4-13)23-11-1-2-12-24-16-9-5-14(6-10-16)18(21)22/h3-10H,1-2,11-12H2
InChIKeyKYECJWDYCBVFHN-UHFFFAOYSA-N
XLogP3.74
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 53.74
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

4,4'-Diaminodiphenyl Ether
CID 7579
Nitroscanate
CID 68547
4-Nitroanisole
CID 7485
2-((4-Nitrophenoxy)methyl)oxirane
CID 21327
4-Nitrophenetol
CID 7495
4-Nitrophenyl Acetate
CID 13243
1-Nitro-4-phenoxybenzene
CID 12110
2-Nitrophenyl phenyl ether
CID 16661
4-Nitrophenyl butyrate
CID 75834
1,1'-Oxybis(4-nitrobenzene)
CID 7568
4,4'-Dimethoxyazoxybenzene
CID 15277
p-Nitrophenyl o-tolyl ether
CID 17123

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-[4-(4-nitrophenoxy)butoxy]benzene?
The IUPAC name of 1-nitro-4-[4-(4-nitrophenoxy)butoxy]benzene (CID 606604) is 1-nitro-4-[4-(4-nitrophenoxy)butoxy]benzene.
What is the SMILES notation for 1-nitro-4-[4-(4-nitrophenoxy)butoxy]benzene?
The canonical SMILES for 1-nitro-4-[4-(4-nitrophenoxy)butoxy]benzene is O=[N+]([O-])c1ccc(OCCCCOc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-nitro-4-[4-(4-nitrophenoxy)butoxy]benzene?
The InChIKey is KYECJWDYCBVFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c19-17(20)13-3-7-15(8-4-13)23-11-1-2-12-24-16-9-5-14(6-10-16)18(21)22/h3-10H,1-2,11-12H2.
What are the key properties of 1-nitro-4-[4-(4-nitrophenoxy)butoxy]benzene?
1-nitro-4-[4-(4-nitrophenoxy)butoxy]benzene has a molecular weight of 332.31 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-[4-(4-nitrophenoxy)butoxy]benzene is sourced from PubChem (CID 606604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).