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

C14H10BrNO4S — CID 103012058

IUPAC3-[2-[(2-bromo-5-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESO=[N+]([O-])c1ccc(Br)c(OCc2sccc2C#CCO)c1
InChIInChI=1S/C14H10BrNO4S/c15-12-4-3-11(16(18)19)8-13(12)20-9-14-10(2-1-6-17)5-7-21-14/h3-5,7-8,17H,6,9H2
InChIKeyQHCJRWLVEYZXIJ-UHFFFAOYSA-N
MW368.21 g/mol
LogP3.34
Rot. Bonds4

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

3-[2-[(2-bromo-5-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 103012058) has the molecular formula C14H10BrNO4S and a molecular weight of 368.21 g/mol. Its IUPAC name is 3-[2-[(2-bromo-5-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-[(2-bromo-5-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-ol
PubChem CID103012058
Molecular FormulaC14H10BrNO4S
Molecular Weight368.21 g/mol
Exact Mass366.95
IUPAC Name3-[2-[(2-bromo-5-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESO=[N+]([O-])c1ccc(Br)c(OCc2sccc2C#CCO)c1
InChIInChI=1S/C14H10BrNO4S/c15-12-4-3-11(16(18)19)8-13(12)20-9-14-10(2-1-6-17)5-7-21-14/h3-5,7-8,17H,6,9H2
InChIKeyQHCJRWLVEYZXIJ-UHFFFAOYSA-N
XLogP3.34
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.21
LogP ≤ 53.34
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'}

Analyze 3-[2-[(2-bromo-5-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-bromo-5-nitrophenoxy)-1-(3-bromothiophen-2-yl)ethanone
CID 102975127
5-(2-bromo-5-nitrophenoxy)pentan-1-ol
CID 102975174
1-bromo-2-[(2-chlorophenyl)methoxy]-4-nitrobenzene
CID 25235955
1-bromo-2-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 25235957
1-bromo-2-[(4-ethylphenyl)methoxy]-4-nitrobenzene
CID 103013501
3-(2-methoxy-5-nitrophenyl)prop-2-yn-1-ol
CID 169485541
3-[5-[(2-chloro-5-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 63991790
1-(2-bromo-5-nitrophenoxy)-2-methylpropan-2-ol
CID 102977775
1-(2-bromo-5-nitrophenoxy)propan-2-ol
CID 103011922
2-(2-bromo-5-nitrophenoxy)-1-cyclopropylethanone
CID 102975123
6-[(2-bromo-5-nitrophenoxy)methyl]imidazo[2,1-b][1,3]thiazole
CID 103013389
3-[(2-bromo-5-nitrophenoxy)methyl]-2-chloropyridine
CID 102975217

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-bromo-5-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-[(2-bromo-5-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-ol (CID 103012058) is 3-[2-[(2-bromo-5-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-[(2-bromo-5-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-[(2-bromo-5-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-ol is O=[N+]([O-])c1ccc(Br)c(OCc2sccc2C#CCO)c1.
What is the InChIKey of 3-[2-[(2-bromo-5-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is QHCJRWLVEYZXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO4S/c15-12-4-3-11(16(18)19)8-13(12)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-[(2-bromo-5-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-ol?
3-[2-[(2-bromo-5-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 368.21 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-bromo-5-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 103012058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).