3-[5-[(2-chloro-5-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol

C14H10ClNO4S — CID 63991790

IUPAC3-[5-[(2-chloro-5-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESO=[N+]([O-])c1ccc(Cl)c(OCc2ccc(C#CCO)s2)c1
InChIInChI=1S/C14H10ClNO4S/c15-13-6-3-10(16(18)19)8-14(13)20-9-12-5-4-11(21-12)2-1-7-17/h3-6,8,17H,7,9H2
InChIKeyXHVLGUHVDNPFGT-UHFFFAOYSA-N
MW323.76 g/mol
LogP3.23
Rot. Bonds4

About 3-[5-[(2-chloro-5-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol

3-[5-[(2-chloro-5-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol (PubChem CID 63991790) has the molecular formula C14H10ClNO4S and a molecular weight of 323.76 g/mol. Its IUPAC name is 3-[5-[(2-chloro-5-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[(2-chloro-5-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol
PubChem CID63991790
Molecular FormulaC14H10ClNO4S
Molecular Weight323.76 g/mol
Exact Mass323.00
IUPAC Name3-[5-[(2-chloro-5-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESO=[N+]([O-])c1ccc(Cl)c(OCc2ccc(C#CCO)s2)c1
InChIInChI=1S/C14H10ClNO4S/c15-13-6-3-10(16(18)19)8-14(13)20-9-12-5-4-11(21-12)2-1-7-17/h3-6,8,17H,7,9H2
InChIKeyXHVLGUHVDNPFGT-UHFFFAOYSA-N
XLogP3.23
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-chloro-5-[(2-chloro-5-nitrophenoxy)methyl]-1,3-thiazole
CID 79764621
3-[2-[(2-bromo-5-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 103012058
1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
3-[5-[(4-bromo-2-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 65431872
2-(2-chloro-5-nitrophenoxy)acetaldehyde
CID 63990784
2-[(2-bromophenyl)methoxy]-1-chloro-4-nitrobenzene
CID 63990985
2-[(2-chloro-5-nitrophenoxy)methyl]-5-methyl-1,3,4-oxadiazole
CID 79484247
(1S)-1-[2-[(5-chlorothiophen-2-yl)methoxy]-5-nitrophenyl]ethanol
CID 104890274
3-[(2-chloro-5-nitrophenoxy)methyl]aniline
CID 114308462
3-(2-methoxy-5-nitrophenyl)prop-2-yn-1-ol
CID 169485541
[2-chloro-6-(2-chloro-5-nitrophenoxy)phenyl]methanol
CID 63992960
5-bromo-2-[(2-chloro-5-nitrophenoxy)methyl]pyridine
CID 113455750

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-chloro-5-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[(2-chloro-5-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol (CID 63991790) is 3-[5-[(2-chloro-5-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[(2-chloro-5-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[(2-chloro-5-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol is O=[N+]([O-])c1ccc(Cl)c(OCc2ccc(C#CCO)s2)c1.
What is the InChIKey of 3-[5-[(2-chloro-5-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol?
The InChIKey is XHVLGUHVDNPFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO4S/c15-13-6-3-10(16(18)19)8-14(13)20-9-12-5-4-11(21-12)2-1-7-17/h3-6,8,17H,7,9H2.
What are the key properties of 3-[5-[(2-chloro-5-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol?
3-[5-[(2-chloro-5-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol has a molecular weight of 323.76 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-chloro-5-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 63991790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).