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

C14H10ClNO4S — CID 62306222

IUPAC3-[2-[(5-chloro-2-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESO=[N+]([O-])c1ccc(Cl)cc1OCc1sccc1C#CCO
InChIInChI=1S/C14H10ClNO4S/c15-11-3-4-12(16(18)19)13(8-11)20-9-14-10(2-1-6-17)5-7-21-14/h3-5,7-8,17H,6,9H2
InChIKeyMCKRDPZWYMWIRB-UHFFFAOYSA-N
MW323.76 g/mol
LogP3.23
Rot. Bonds4

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

3-[2-[(5-chloro-2-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 62306222) has the molecular formula C14H10ClNO4S and a molecular weight of 323.76 g/mol. Its IUPAC name is 3-[2-[(5-chloro-2-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-[(5-chloro-2-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-ol
PubChem CID62306222
Molecular FormulaC14H10ClNO4S
Molecular Weight323.76 g/mol
Exact Mass323.00
IUPAC Name3-[2-[(5-chloro-2-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESO=[N+]([O-])c1ccc(Cl)cc1OCc1sccc1C#CCO
InChIInChI=1S/C14H10ClNO4S/c15-11-3-4-12(16(18)19)13(8-11)20-9-14-10(2-1-6-17)5-7-21-14/h3-5,7-8,17H,6,9H2
InChIKeyMCKRDPZWYMWIRB-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

3-(4-chloro-2-nitrophenyl)prop-2-yn-1-ol
CID 169485317
3-[2-[(3-chloro-4-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
CID 62112289
4-chloro-2-(chloromethoxy)-1-nitrobenzene
CID 79529891
4-chloro-2-[(4-methoxyphenyl)methoxy]-1-nitrobenzene
CID 78976835
4-(5-chloro-2-nitrophenoxy)butan-2-one
CID 62306218
[3-[(4-chloro-2-fluorophenyl)methoxy]-4-nitrophenyl]methanol
CID 114850111
3-[(4-chloro-2-nitrophenyl)methoxy]thiophene-2-carboxylic acid
CID 63336541
4-[(5-chloro-2-nitrophenoxy)methyl]pyridin-2-amine
CID 62466940
3-[(5-chloro-2-nitrophenoxy)methyl]pyridine
CID 78976903
2-[(5-chloro-2-nitrophenoxy)methyl]pyridin-4-amine
CID 79259598
4-(chloromethyl)-2-[(4-chlorophenyl)methoxy]-1-nitrobenzene
CID 62115209
4-chloro-1-nitro-2-(2-phenoxyethoxy)benzene
CID 78976905

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-chloro-2-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-[(5-chloro-2-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-ol (CID 62306222) is 3-[2-[(5-chloro-2-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-[(5-chloro-2-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-[(5-chloro-2-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-ol is O=[N+]([O-])c1ccc(Cl)cc1OCc1sccc1C#CCO.
What is the InChIKey of 3-[2-[(5-chloro-2-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is MCKRDPZWYMWIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO4S/c15-11-3-4-12(16(18)19)13(8-11)20-9-14-10(2-1-6-17)5-7-21-14/h3-5,7-8,17H,6,9H2.
What are the key properties of 3-[2-[(5-chloro-2-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-ol?
3-[2-[(5-chloro-2-nitrophenoxy)methyl]thiophen-3-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-[2-[(5-chloro-2-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 62306222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).