2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-N-methylpropanamide

C12H15BrN2O5 — CID 116542071

IUPAC2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-N-methylpropanamide
SMILESCNC(=O)C(C)Oc1c(C(C)O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O5/c1-6(16)9-4-8(13)5-10(15(18)19)11(9)20-7(2)12(17)14-3/h4-7,16H,1-3H3,(H,14,17)
InChIKeyFUAWTPPYJHWAPC-UHFFFAOYSA-N
MW347.17 g/mol
LogP1.92
Rot. Bonds5

About 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-N-methylpropanamide

2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-N-methylpropanamide (PubChem CID 116542071) has the molecular formula C12H15BrN2O5 and a molecular weight of 347.17 g/mol. Its IUPAC name is 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-N-methylpropanamide.

Molecular Properties

Compound Name2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-N-methylpropanamide
PubChem CID116542071
Molecular FormulaC12H15BrN2O5
Molecular Weight347.17 g/mol
Exact Mass346.02
IUPAC Name2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-N-methylpropanamide
SMILESCNC(=O)C(C)Oc1c(C(C)O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O5/c1-6(16)9-4-8(13)5-10(15(18)19)11(9)20-7(2)12(17)14-3/h4-7,16H,1-3H3,(H,14,17)
InChIKeyFUAWTPPYJHWAPC-UHFFFAOYSA-N
XLogP1.92
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 51.92
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-(2-acetyl-4-bromo-6-nitrophenoxy)-N-methylpropanamide
CID 116541753
1-(5-bromo-2-butan-2-yloxy-3-nitrophenyl)ethanol
CID 116542163
(1S)-1-(5-bromo-2-methoxy-3-nitrophenyl)ethanol
CID 104890600
methyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate
CID 116542219
2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanoic acid
CID 104890716
2-(4-bromo-2-methyl-6-nitrophenoxy)propanehydrazide
CID 79844395
(1R)-1-[5-bromo-2-(methoxymethoxy)-3-nitrophenyl]ethanol
CID 104890704
2-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-N,N-dimethylacetamide
CID 104890616
1-(5-bromo-2-butoxy-3-nitrophenyl)ethanol
CID 116542092
(1R)-1-[5-bromo-2-(3-methylbutoxy)-3-nitrophenyl]ethanol
CID 104890668
ethyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]acetate
CID 104890822
3-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-1,1,1-trifluoropropan-2-ol
CID 116542084

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-N-methylpropanamide?
The IUPAC name of 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-N-methylpropanamide (CID 116542071) is 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-N-methylpropanamide.
What is the SMILES notation for 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-N-methylpropanamide?
The canonical SMILES for 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-N-methylpropanamide is CNC(=O)C(C)Oc1c(C(C)O)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-N-methylpropanamide?
The InChIKey is FUAWTPPYJHWAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O5/c1-6(16)9-4-8(13)5-10(15(18)19)11(9)20-7(2)12(17)14-3/h4-7,16H,1-3H3,(H,14,17).
What are the key properties of 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-N-methylpropanamide?
2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-N-methylpropanamide has a molecular weight of 347.17 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-N-methylpropanamide is sourced from PubChem (CID 116542071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).