3-[4-(4-nitrophenoxy)phenyl]prop-2-yn-1-ol

C15H11NO4 — CID 23345648

IUPAC3-[4-(4-nitrophenoxy)phenyl]prop-2-yn-1-ol
SMILESO=[N+]([O-])c1ccc(Oc2ccc(C#CCO)cc2)cc1
InChIInChI=1S/C15H11NO4/c17-11-1-2-12-3-7-14(8-4-12)20-15-9-5-13(6-10-15)16(18)19/h3-10,17H,11H2
InChIKeyDKHSBMNGFOPFOY-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.73
Rot. Bonds3

About 3-[4-(4-nitrophenoxy)phenyl]prop-2-yn-1-ol

3-[4-(4-nitrophenoxy)phenyl]prop-2-yn-1-ol (PubChem CID 23345648) has the molecular formula C15H11NO4 and a molecular weight of 269.26 g/mol. Its IUPAC name is 3-[4-(4-nitrophenoxy)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-(4-nitrophenoxy)phenyl]prop-2-yn-1-ol
PubChem CID23345648
Molecular FormulaC15H11NO4
Molecular Weight269.26 g/mol
Exact Mass269.07
IUPAC Name3-[4-(4-nitrophenoxy)phenyl]prop-2-yn-1-ol
SMILESO=[N+]([O-])c1ccc(Oc2ccc(C#CCO)cc2)cc1
InChIInChI=1S/C15H11NO4/c17-11-1-2-12-3-7-14(8-4-12)20-15-9-5-13(6-10-15)16(18)19/h3-10,17H,11H2
InChIKeyDKHSBMNGFOPFOY-UHFFFAOYSA-N
XLogP2.73
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.73
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

6-(4-nitrophenoxy)hexa-2,4-diyn-1-ol
CID 23326342
6-(4-nitrophenyl)hex-5-yn-1-ol
CID 11218263
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
1-(3-chloroprop-1-ynyl)-4-nitrobenzene
CID 91875200
4-(4-nitrophenyl)but-3-ynoic acid
CID 91875083
5-(4-nitrophenyl)pent-4-ynoic acid
CID 91875114
5-(4-nitrophenyl)pent-4-yn-2-ol
CID 10910665
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
CID 139816663
[4-[4-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone
CID 14344371
[2-nitro-5-(4-nitrophenoxy)phenyl]methanol
CID 106546897
3-(4-methoxy-3-nitrophenyl)prop-2-yn-1-ol
CID 169485534
3-(2-methoxy-5-nitrophenyl)prop-2-yn-1-ol
CID 169485541

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-nitrophenoxy)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-(4-nitrophenoxy)phenyl]prop-2-yn-1-ol (CID 23345648) is 3-[4-(4-nitrophenoxy)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-(4-nitrophenoxy)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-(4-nitrophenoxy)phenyl]prop-2-yn-1-ol is O=[N+]([O-])c1ccc(Oc2ccc(C#CCO)cc2)cc1.
What is the InChIKey of 3-[4-(4-nitrophenoxy)phenyl]prop-2-yn-1-ol?
The InChIKey is DKHSBMNGFOPFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4/c17-11-1-2-12-3-7-14(8-4-12)20-15-9-5-13(6-10-15)16(18)19/h3-10,17H,11H2.
What are the key properties of 3-[4-(4-nitrophenoxy)phenyl]prop-2-yn-1-ol?
3-[4-(4-nitrophenoxy)phenyl]prop-2-yn-1-ol has a molecular weight of 269.26 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-nitrophenoxy)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 23345648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).