6-(4-nitrophenoxy)hexa-2,4-diyn-1-ol

C12H9NO4 — CID 23326342

IUPAC6-(4-nitrophenoxy)hexa-2,4-diyn-1-ol
SMILESO=[N+]([O-])c1ccc(OCC#CC#CCO)cc1
InChIInChI=1S/C12H9NO4/c14-9-3-1-2-4-10-17-12-7-5-11(6-8-12)13(15)16/h5-8,14H,9-10H2
InChIKeyAHQBHMPWHXRYPP-UHFFFAOYSA-N
MW231.21 g/mol
LogP0.97
Rot. Bonds3

About 6-(4-nitrophenoxy)hexa-2,4-diyn-1-ol

6-(4-nitrophenoxy)hexa-2,4-diyn-1-ol (PubChem CID 23326342) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is 6-(4-nitrophenoxy)hexa-2,4-diyn-1-ol.

Molecular Properties

Compound Name6-(4-nitrophenoxy)hexa-2,4-diyn-1-ol
PubChem CID23326342
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC Name6-(4-nitrophenoxy)hexa-2,4-diyn-1-ol
SMILESO=[N+]([O-])c1ccc(OCC#CC#CCO)cc1
InChIInChI=1S/C12H9NO4/c14-9-3-1-2-4-10-17-12-7-5-11(6-8-12)13(15)16/h5-8,14H,9-10H2
InChIKeyAHQBHMPWHXRYPP-UHFFFAOYSA-N
XLogP0.97
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-nitrophenoxy)phenyl]prop-2-yn-1-ol
CID 23345648
2-[3-(4-nitrophenoxy)prop-1-ynyl]thiophene
CID 16721077
1-(iodomethoxy)-4-nitrobenzene
CID 70647757
1-(3-iodopropoxy)-4-nitrobenzene
CID 15675890
2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethanol
CID 14691830
(2R)-2-hydroxy-3-(4-nitrophenoxy)propanoic acid
CID 166746299
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
3-(4-nitrophenoxy)propanoate
CID 6993075
2-hydroxyethyl-[4-(4-nitrophenoxy)butyl]azanium
CID 2249712
2-[2-[2-[2-[3-(4-nitrophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 22975886
N-methyl-1-(4-nitrophenoxy)methanamine
CID 58708535
1-O-(cyanomethyl) 2-O-(4-nitrophenyl) oxalate
CID 66823130

Frequently Asked Questions

What is the IUPAC name of 6-(4-nitrophenoxy)hexa-2,4-diyn-1-ol?
The IUPAC name of 6-(4-nitrophenoxy)hexa-2,4-diyn-1-ol (CID 23326342) is 6-(4-nitrophenoxy)hexa-2,4-diyn-1-ol.
What is the SMILES notation for 6-(4-nitrophenoxy)hexa-2,4-diyn-1-ol?
The canonical SMILES for 6-(4-nitrophenoxy)hexa-2,4-diyn-1-ol is O=[N+]([O-])c1ccc(OCC#CC#CCO)cc1.
What is the InChIKey of 6-(4-nitrophenoxy)hexa-2,4-diyn-1-ol?
The InChIKey is AHQBHMPWHXRYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4/c14-9-3-1-2-4-10-17-12-7-5-11(6-8-12)13(15)16/h5-8,14H,9-10H2.
What are the key properties of 6-(4-nitrophenoxy)hexa-2,4-diyn-1-ol?
6-(4-nitrophenoxy)hexa-2,4-diyn-1-ol has a molecular weight of 231.21 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrophenoxy)hexa-2,4-diyn-1-ol is sourced from PubChem (CID 23326342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).