3-nitro-4,5-dioctylbenzene-1,2-diol

C22H37NO4 — CID 154435594

IUPAC3-nitro-4,5-dioctylbenzene-1,2-diol
SMILESCCCCCCCCc1cc(O)c(O)c([N+](=O)[O-])c1CCCCCCCC
InChIInChI=1S/C22H37NO4/c1-3-5-7-9-11-13-15-18-17-20(24)22(25)21(23(26)27)19(18)16-14-12-10-8-6-4-2/h17,24-25H,3-16H2,1-2H3
InChIKeyUYSXMNPLTLEJKU-UHFFFAOYSA-N
MW379.54 g/mol
LogP6.81
Rot. Bonds15

About 3-nitro-4,5-dioctylbenzene-1,2-diol

3-nitro-4,5-dioctylbenzene-1,2-diol (PubChem CID 154435594) has the molecular formula C22H37NO4 and a molecular weight of 379.54 g/mol. Its IUPAC name is 3-nitro-4,5-dioctylbenzene-1,2-diol.

Molecular Properties

Compound Name3-nitro-4,5-dioctylbenzene-1,2-diol
PubChem CID154435594
Molecular FormulaC22H37NO4
Molecular Weight379.54 g/mol
Exact Mass379.27
IUPAC Name3-nitro-4,5-dioctylbenzene-1,2-diol
SMILESCCCCCCCCc1cc(O)c(O)c([N+](=O)[O-])c1CCCCCCCC
InChIInChI=1S/C22H37NO4/c1-3-5-7-9-11-13-15-18-17-20(24)22(25)21(23(26)27)19(18)16-14-12-10-8-6-4-2/h17,24-25H,3-16H2,1-2H3
InChIKeyUYSXMNPLTLEJKU-UHFFFAOYSA-N
XLogP6.81
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-4,5-dioctylbenzene-1,2-diol?
The IUPAC name of 3-nitro-4,5-dioctylbenzene-1,2-diol (CID 154435594) is 3-nitro-4,5-dioctylbenzene-1,2-diol.
What is the SMILES notation for 3-nitro-4,5-dioctylbenzene-1,2-diol?
The canonical SMILES for 3-nitro-4,5-dioctylbenzene-1,2-diol is CCCCCCCCc1cc(O)c(O)c([N+](=O)[O-])c1CCCCCCCC.
What is the InChIKey of 3-nitro-4,5-dioctylbenzene-1,2-diol?
The InChIKey is UYSXMNPLTLEJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO4/c1-3-5-7-9-11-13-15-18-17-20(24)22(25)21(23(26)27)19(18)16-14-12-10-8-6-4-2/h17,24-25H,3-16H2,1-2H3.
What are the key properties of 3-nitro-4,5-dioctylbenzene-1,2-diol?
3-nitro-4,5-dioctylbenzene-1,2-diol has a molecular weight of 379.54 g/mol, XLogP of 6.81, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4,5-dioctylbenzene-1,2-diol is sourced from PubChem (CID 154435594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).