3-[5-[(2-bromo-6-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine

C14H11BrN2O3S — CID 81496197

IUPAC3-[5-[(2-bromo-6-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine
SMILESNCC#Cc1ccc(COc2c(Br)cccc2[N+](=O)[O-])s1
InChIInChI=1S/C14H11BrN2O3S/c15-12-4-1-5-13(17(18)19)14(12)20-9-11-7-6-10(21-11)3-2-8-16/h1,4-7H,8-9,16H2
InChIKeySKGXAEAXKOSHAT-UHFFFAOYSA-N
MW367.22 g/mol
LogP3.31
Rot. Bonds4

About 3-[5-[(2-bromo-6-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine

3-[5-[(2-bromo-6-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine (PubChem CID 81496197) has the molecular formula C14H11BrN2O3S and a molecular weight of 367.22 g/mol. Its IUPAC name is 3-[5-[(2-bromo-6-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-[(2-bromo-6-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine
PubChem CID81496197
Molecular FormulaC14H11BrN2O3S
Molecular Weight367.22 g/mol
Exact Mass365.97
IUPAC Name3-[5-[(2-bromo-6-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine
SMILESNCC#Cc1ccc(COc2c(Br)cccc2[N+](=O)[O-])s1
InChIInChI=1S/C14H11BrN2O3S/c15-12-4-1-5-13(17(18)19)14(12)20-9-11-7-6-10(21-11)3-2-8-16/h1,4-7H,8-9,16H2
InChIKeySKGXAEAXKOSHAT-UHFFFAOYSA-N
XLogP3.31
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.22
LogP ≤ 53.31
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-[5-[(4-bromo-2-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 65431872
2-bromo-5-[(2-bromo-6-nitrophenoxy)methyl]thiophene
CID 81499595
1-bromo-2-[(2-bromophenyl)methoxy]-3-nitrobenzene
CID 81499450
1-bromo-2-but-3-ynoxy-3-nitrobenzene
CID 81499971
1-bromo-2-(2-chloroethoxy)-3-nitrobenzene
CID 81499939
3-(2-bromo-6-nitrophenoxy)propanenitrile
CID 81499740
5-[(2-bromo-6-nitrophenoxy)methyl]furan-3-carbohydrazide
CID 81496877
3-bromo-5-[(2-bromo-6-nitrophenoxy)methyl]pyridine
CID 115741675
9-(2-bromo-6-nitrophenoxy)nonane-1-thiol
CID 105344500
5-(2-bromo-6-nitrophenoxy)pentan-1-ol
CID 81499592
1-bromo-2-[(2-bromo-5-methoxyphenyl)methoxy]-3-nitrobenzene
CID 81496186
1-bromo-3-(bromomethyl)-2-[(2-nitrophenyl)methoxy]benzene
CID 63535205

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-bromo-6-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-[(2-bromo-6-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine (CID 81496197) is 3-[5-[(2-bromo-6-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-[(2-bromo-6-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-[(2-bromo-6-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine is NCC#Cc1ccc(COc2c(Br)cccc2[N+](=O)[O-])s1.
What is the InChIKey of 3-[5-[(2-bromo-6-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine?
The InChIKey is SKGXAEAXKOSHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O3S/c15-12-4-1-5-13(17(18)19)14(12)20-9-11-7-6-10(21-11)3-2-8-16/h1,4-7H,8-9,16H2.
What are the key properties of 3-[5-[(2-bromo-6-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine?
3-[5-[(2-bromo-6-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine has a molecular weight of 367.22 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-bromo-6-nitrophenoxy)methyl]thiophen-2-yl]prop-2-yn-1-amine is sourced from PubChem (CID 81496197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).