2-[3-(4-nitrophenoxy)prop-1-ynyl]thiophene

C13H9NO3S — CID 16721077

IUPAC2-[3-(4-nitrophenoxy)prop-1-ynyl]thiophene
SMILESO=[N+]([O-])c1ccc(OCC#Cc2cccs2)cc1
InChIInChI=1S/C13H9NO3S/c15-14(16)11-5-7-12(8-6-11)17-9-1-3-13-4-2-10-18-13/h2,4-8,10H,9H2
InChIKeyGPRVBEYUDBKCPZ-UHFFFAOYSA-N
MW259.29 g/mol
LogP3.09
Rot. Bonds3

About 2-[3-(4-nitrophenoxy)prop-1-ynyl]thiophene

2-[3-(4-nitrophenoxy)prop-1-ynyl]thiophene (PubChem CID 16721077) has the molecular formula C13H9NO3S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-[3-(4-nitrophenoxy)prop-1-ynyl]thiophene.

Molecular Properties

Compound Name2-[3-(4-nitrophenoxy)prop-1-ynyl]thiophene
PubChem CID16721077
Molecular FormulaC13H9NO3S
Molecular Weight259.29 g/mol
Exact Mass259.03
IUPAC Name2-[3-(4-nitrophenoxy)prop-1-ynyl]thiophene
SMILESO=[N+]([O-])c1ccc(OCC#Cc2cccs2)cc1
InChIInChI=1S/C13H9NO3S/c15-14(16)11-5-7-12(8-6-11)17-9-1-3-13-4-2-10-18-13/h2,4-8,10H,9H2
InChIKeyGPRVBEYUDBKCPZ-UHFFFAOYSA-N
XLogP3.09
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 53.09
H-Bond Donors ≤ 50
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
2-(4-nitrophenoxy)-1-thiophen-2-ylethanone
CID 60625574
1-(iodomethoxy)-4-nitrobenzene
CID 70647757
1-(3-iodopropoxy)-4-nitrobenzene
CID 15675890
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
1-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641
2-(4-nitrophenoxy)-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
CID 5428360
2-(4-nitrophenyl)thiophene
CID 609512
1-(3-chloroprop-1-ynyl)-4-nitrobenzene
CID 91875200
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
3-[4-(4-nitrophenoxy)phenyl]prop-2-yn-1-ol
CID 23345648
N'-[2-(4-nitrophenoxy)acetyl]-3-thiophen-2-ylprop-2-enehydrazide
CID 3392985

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-nitrophenoxy)prop-1-ynyl]thiophene?
The IUPAC name of 2-[3-(4-nitrophenoxy)prop-1-ynyl]thiophene (CID 16721077) is 2-[3-(4-nitrophenoxy)prop-1-ynyl]thiophene.
What is the SMILES notation for 2-[3-(4-nitrophenoxy)prop-1-ynyl]thiophene?
The canonical SMILES for 2-[3-(4-nitrophenoxy)prop-1-ynyl]thiophene is O=[N+]([O-])c1ccc(OCC#Cc2cccs2)cc1.
What is the InChIKey of 2-[3-(4-nitrophenoxy)prop-1-ynyl]thiophene?
The InChIKey is GPRVBEYUDBKCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3S/c15-14(16)11-5-7-12(8-6-11)17-9-1-3-13-4-2-10-18-13/h2,4-8,10H,9H2.
What are the key properties of 2-[3-(4-nitrophenoxy)prop-1-ynyl]thiophene?
2-[3-(4-nitrophenoxy)prop-1-ynyl]thiophene has a molecular weight of 259.29 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-nitrophenoxy)prop-1-ynyl]thiophene is sourced from PubChem (CID 16721077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).