1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene

C16H16N2O6 — CID 606509

IUPAC1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
SMILESO=[N+]([O-])c1cccc(OCCCCOc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H16N2O6/c19-17(20)13-5-3-7-15(11-13)23-9-1-2-10-24-16-8-4-6-14(12-16)18(21)22/h3-8,11-12H,1-2,9-10H2
InChIKeyQPRWHRQOHBUZMI-UHFFFAOYSA-N
MW332.31 g/mol
LogP3.74
Rot. Bonds9

About 1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene

1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene (PubChem CID 606509) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is 1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene.

Molecular Properties

Compound Name1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
PubChem CID606509
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
SMILESO=[N+]([O-])c1cccc(OCCCCOc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H16N2O6/c19-17(20)13-5-3-7-15(11-13)23-9-1-2-10-24-16-8-4-6-14(12-16)18(21)22/h3-8,11-12H,1-2,9-10H2
InChIKeyQPRWHRQOHBUZMI-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

1-nitro-3-octoxybenzene
CID 3442932
3-[4-(3-nitrophenoxy)butoxy]benzonitrile
CID 125468946
1-nitro-3-pent-4-enoxybenzene
CID 11183362
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
N,N-bis(2-chloroethyl)-4-(3-nitrophenoxy)butan-1-amine
CID 57448093
4-(3-nitrophenoxy)butan-2-one
CID 60693072
3-(3-nitrophenoxy)-N,N-dipropylpropan-1-amine
CID 22012920
4-[2-(3-nitrophenoxy)ethoxy]benzonitrile
CID 27015053
1-(2-ethylsulfanylethoxy)-3-nitrobenzene
CID 60542074
N',N'-dimethyl-N-[4-(3-nitrophenoxy)butyl]ethane-1,2-diamine
CID 2966104
2-chloro-4-nitro-1-[2-(3-nitrophenoxy)ethoxy]benzene
CID 52617910
4-[2-(3-nitrophenoxy)ethoxy]benzoic acid
CID 20991529

Frequently Asked Questions

What is the IUPAC name of 1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene?
The IUPAC name of 1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene (CID 606509) is 1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene.
What is the SMILES notation for 1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene?
The canonical SMILES for 1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene is O=[N+]([O-])c1cccc(OCCCCOc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene?
The InChIKey is QPRWHRQOHBUZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c19-17(20)13-5-3-7-15(11-13)23-9-1-2-10-24-16-8-4-6-14(12-16)18(21)22/h3-8,11-12H,1-2,9-10H2.
What are the key properties of 1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene?
1-nitro-3-[4-(3-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-3-[4-(3-nitrophenoxy)butoxy]benzene is sourced from PubChem (CID 606509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).