2-(2-bromo-5-nitrophenoxy)-N-prop-2-ynylacetamide

C11H9BrN2O4 — CID 102975254

IUPAC2-(2-bromo-5-nitrophenoxy)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C11H9BrN2O4/c1-2-5-13-11(15)7-18-10-6-8(14(16)17)3-4-9(10)12/h1,3-4,6H,5,7H2,(H,13,15)
InChIKeyDWHPEFAJDXKSSR-UHFFFAOYSA-N
MW313.11 g/mol
LogP1.49
Rot. Bonds5

About 2-(2-bromo-5-nitrophenoxy)-N-prop-2-ynylacetamide

2-(2-bromo-5-nitrophenoxy)-N-prop-2-ynylacetamide (PubChem CID 102975254) has the molecular formula C11H9BrN2O4 and a molecular weight of 313.11 g/mol. Its IUPAC name is 2-(2-bromo-5-nitrophenoxy)-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-(2-bromo-5-nitrophenoxy)-N-prop-2-ynylacetamide
PubChem CID102975254
Molecular FormulaC11H9BrN2O4
Molecular Weight313.11 g/mol
Exact Mass311.97
IUPAC Name2-(2-bromo-5-nitrophenoxy)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C11H9BrN2O4/c1-2-5-13-11(15)7-18-10-6-8(14(16)17)3-4-9(10)12/h1,3-4,6H,5,7H2,(H,13,15)
InChIKeyDWHPEFAJDXKSSR-UHFFFAOYSA-N
XLogP1.49
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.11
LogP ≤ 51.49
H-Bond Donors ≤ 51
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

2-(2-bromo-5-nitrophenoxy)-1-cyclopropylethanone
CID 102975123
1-bromo-2-(2-methylidenebutoxy)-4-nitrobenzene
CID 102975219
1-(2-bromo-5-nitrophenoxy)-2-methylpropan-2-ol
CID 102977775
2-(2-bromo-4-fluorophenoxy)-N-prop-2-ynylacetamide
CID 18109952
N-(cyanomethyl)-2-(4-nitro-2-sulfamoylphenoxy)acetamide
CID 82913043
2-(4-bromo-2,5-dichlorophenoxy)-N-prop-2-ynylacetamide
CID 106544762
2-(4-bromo-2-formylphenoxy)-N-prop-2-ynylacetamide
CID 9006975
1-(2-bromo-5-nitrophenoxy)propan-2-ol
CID 103011922
2-(4-bromo-2-fluorophenoxy)-N-prop-2-ynylacetamide
CID 8808257
1-[(2-bromo-5-nitrophenoxy)methyl]cyclohexan-1-ol
CID 102977776
2-(4-bromo-3-fluorophenoxy)-N-prop-2-ynylacetamide
CID 65202721
2-(2-bromo-5-nitrophenoxy)-1-(3-bromothiophen-2-yl)ethanone
CID 102975127

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-nitrophenoxy)-N-prop-2-ynylacetamide?
The IUPAC name of 2-(2-bromo-5-nitrophenoxy)-N-prop-2-ynylacetamide (CID 102975254) is 2-(2-bromo-5-nitrophenoxy)-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-(2-bromo-5-nitrophenoxy)-N-prop-2-ynylacetamide?
The canonical SMILES for 2-(2-bromo-5-nitrophenoxy)-N-prop-2-ynylacetamide is C#CCNC(=O)COc1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 2-(2-bromo-5-nitrophenoxy)-N-prop-2-ynylacetamide?
The InChIKey is DWHPEFAJDXKSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O4/c1-2-5-13-11(15)7-18-10-6-8(14(16)17)3-4-9(10)12/h1,3-4,6H,5,7H2,(H,13,15).
What are the key properties of 2-(2-bromo-5-nitrophenoxy)-N-prop-2-ynylacetamide?
2-(2-bromo-5-nitrophenoxy)-N-prop-2-ynylacetamide has a molecular weight of 313.11 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-nitrophenoxy)-N-prop-2-ynylacetamide is sourced from PubChem (CID 102975254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).